[brahms-md] r66 committed - Updated benchmark and quickTests folders

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Revision: 66
Author: orsimario
Date: Wed Dec 21 03:02:00 2011
Log: Updated benchmark and quickTests folders
http://code.google.com/p/brahms-md/source/detail?r=66

Added:
/trunk/benchmarkSimulations/water-23328/screenOutput.txt
Deleted:
/trunk/benchmarkSimulations/water-23328/o
Modified:
/trunk/benchmarkSimulations/bilayer-24490/inputParameters.log
/trunk/benchmarkSimulations/bilayer-24490/lipid.ff
/trunk/benchmarkSimulations/bilayer-24490/screenOutput.txt
/trunk/benchmarkSimulations/bilayer-24490/summary.dat
/trunk/benchmarkSimulations/bilayer-24490/tailOrderParameters.dat
/trunk/benchmarkSimulations/bilayer-24490/topology.log
/trunk/benchmarkSimulations/water-23328/inputParameters.log
/trunk/benchmarkSimulations/water-23328/summary.dat
/trunk/benchmarkSimulations/water-23328/topology.log

/trunk/exampleSimulations/1-waterSystems/0-systemGenerationAndEquilibration/screenOutput.txt
/trunk/exampleSimulations/1-waterSystems/1-nve/screenOutput.txt
/trunk/exampleSimulations/1-waterSystems/1-nve-5fs/screenOutput.txt
/trunk/exampleSimulations/1-waterSystems/2-nvt/screenOutput.txt
/trunk/exampleSimulations/1-waterSystems/3-npt/screenOutput.txt
/trunk/exampleSimulations/1-waterSystems/4-diffusion/screenOutput.txt

/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_138ps.dat

/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_58ps.dat

/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_98ps.dat

/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/screenOutput.txt

/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/waterRdf_30ps.dat

/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/waterRdf_60ps.dat
/trunk/quickTests/bilayer/P1-0.dat
/trunk/quickTests/bilayer/P1.dat
/trunk/quickTests/bilayer/P2-0.dat
/trunk/quickTests/bilayer/P2.dat
/trunk/quickTests/bilayer/area_volume.dat
/trunk/quickTests/bilayer/edp-0.dat
/trunk/quickTests/bilayer/electricField-0.dat
/trunk/quickTests/bilayer/epp-0.dat
/trunk/quickTests/bilayer/inputParameters.log
/trunk/quickTests/bilayer/latDiff-0.dat
/trunk/quickTests/bilayer/lpp-0.dat
/trunk/quickTests/bilayer/lppMoments.log
/trunk/quickTests/bilayer/screenOutput.txt
/trunk/quickTests/bilayer/summary.dat
/trunk/quickTests/bilayer/surfaceTensionPerMonolayer.log
/trunk/quickTests/bilayer/tailOrderParameters.dat
/trunk/quickTests/bilayer/topology.log
/trunk/quickTests/bilayer/trajectory.pdb
/trunk/quickTests/bilayer/watDipoleMoment-0.dat
/trunk/quickTests/bilayer/wpp-0.dat
/trunk/quickTests/bilayer/xyLipsUpperLayer.dat
/trunk/quickTests/water/brahms.log
/trunk/quickTests/water/inputParameters.log
/trunk/quickTests/water/screenOutput.txt
/trunk/quickTests/water/summary.dat
/trunk/quickTests/water/topology.log
/trunk/quickTests/water/trajectory.pdb
/trunk/quickTests/water/waterDiffusion_10ps.dat
/trunk/quickTests/water/waterDiffusion_6ps.dat
/trunk/quickTests/water/waterRdf_10ps.dat
/trunk/quickTests/water/waterRdf_5ps.dat

=======================================
--- /dev/null
+++ /trunk/benchmarkSimulations/water-23328/screenOutput.txt Wed Dec 21
03:02:00 2011
@@ -0,0 +1,81 @@
+
+**********************
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
+**********************
+
+Parameters from input file "brahms.md":
+deltaT 15.0000
+stepAvg 100
+stepLimit 1000
+resetTime ** no data
+doCheckpoint 0 ** missing data
+stepCheckpoint 1000
+stepPdb 500
+runId 1
+applyThermostat 1
+extTemperature 20.0000
+tauT 100.000
+applyBarostat ** no data
+extPressure ** no data
+tauP ** no data
+flexBox ** no data
+keepTetragonal ** no data
+keepSquare ** no data
+removeSystemTranslation 1
+removeMonolayersTranslation ** no data
+rCutLipLip ** no data
+rCutWatWat 0.900000
+rCutSolute ** no data
+rCutSoluteElse ** no data
+rNebrShell 0.100000
+nebrTabFac 100
+stepNebr 10
+nSites 23328
+nWaters 23328
+nDOPCsDSPCs ** no data
+nDOPEs ** no data
+nLipids ** no data
+nSolutes ** no data
+nTypes 1
+region ** no data
+adjustRegion ** no data
+regionAdjusted ** no data
+randSeed 17
+initHalfCellWat ** no data
+initUcell 18 18 18
+loadStructure ** no data
+loadVelocities ** no data
+centerInputStruct ** no data
+reCenterBilayer ** no data
+zConstraint ** no data
+zReplicas ** no data
+----
+Parameters from input file "water.ff":
+sigWat 0.300000
+epsWat 1.00000
+hBondWatWat 1.95000
+watDipole 2.30000
+massWat 40.0000
+inertiaWat 1.00000
+----
+
+**********************
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
+**********************
+
+There are 23328 water molecules.
+Simulating 'pure' water system (comprising water sites only)
+>>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+ step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
+ 100 0.002 -18.2085 3.9656 -25.04 3.443 1021.0
1587 55.6 51.9 1.000 0.000
+ 200 0.003 -21.2471 0.0325 -27.35 0.030 634.7
46 20.4 0.6 1.000 0.000
+ 300 0.005 -21.3154 0.0130 -27.41 0.021 677.2
63 20.1 0.7 1.000 0.000
+ 400 0.006 -21.3390 0.0078 -27.43 0.016 668.0
52 20.0 0.6 1.000 0.000
+ 500 0.007 -21.3211 0.0184 -27.41 0.022 672.7
48 19.9 0.5 1.000 0.000
+ 600 0.009 -21.3212 0.0180 -27.42 0.022 696.4
67 20.1 0.5 1.000 0.000
+ 700 0.011 -21.3274 0.0097 -27.42 0.017 669.6
36 19.9 0.6 1.000 0.000
+ 800 0.012 -21.3150 0.0148 -27.41 0.020 695.6
52 20.1 0.6 1.000 0.000
+ 900 0.013 -21.3232 0.0086 -27.42 0.014 646.5
40 20.0 0.5 1.000 0.000
+ 1000 0.015 -21.3191 0.0128 -27.41 0.019 723.2
75 20.0 0.6 1.000 0.000
=======================================
--- /trunk/benchmarkSimulations/water-23328/o Tue Jan 18 06:19:42 2011
+++ /dev/null
@@ -1,79 +0,0 @@
-
-**********************
-* BRAHMS - 11Jan2011 *
-**********************
-
-Parameters from input file "brahms.md":
-deltaT 15.0000
-stepAvg 100
-stepLimit 1000
-resetTime ** no data
-doCheckpoint 0 ** missing data
-stepCheckpoint 1000
-stepPdb 500
-runId 1
-applyThermostat 1
-extTemperature 20.0000
-tauT 100.000
-applyBarostat ** no data
-extPressure ** no data
-tauP ** no data
-flexBox ** no data
-keepTetragonal ** no data
-keepSquare ** no data
-removeSystemTranslation 1
-removeMonolayersTranslation ** no data
-rCutLipLip ** no data
-rCutWatWat 0.900000
-rCutSolute ** no data
-rCutSoluteElse ** no data
-rNebrShell 0.100000
-nebrTabFac 100
-stepNebr 10
-nSites 23328
-nWaters 23328
-nDOPCsDSPCs ** no data
-nDOPEs ** no data
-nLipids ** no data
-nSolutes ** no data
-nTypes 1
-region ** no data
-adjustRegion ** no data
-regionAdjusted ** no data
-randSeed 17
-initHalfCellWat ** no data
-initUcell 18 18 18
-loadStructure ** no data
-loadVelocities ** no data
-centerInputStruct ** no data
-reCenterBilayer ** no data
-zConstraint ** no data
-insertSolute ** no data
-----
-Parameters from input file "water.ff":
-sigWat 0.300000
-epsWat 1.00000
-hBondWatWat 1.95000
-watDipole 2.30000
-massWat 40.0000
-inertiaWat 1.00000
-----
-
-**********************
-* BRAHMS - 11Jan2011 *
-**********************
-
-There are 23328 water molecules.
-Simulating 'pure' water system (comprising water sites only)
->>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
- step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 100 0.002 -21.5611 5.0550 -28.63 4.295 711.7
1698 67.2 66.7 1.000 0.000
- 200 0.003 -25.6945 0.1301 -31.81 0.115 -101.4
108 21.3 1.0 1.000 0.000
- 300 0.005 -25.8802 0.0165 -31.98 0.021 -143.1
58 20.2 0.6 1.000 0.000
- 400 0.006 -25.9214 0.0159 -32.02 0.022 -235.3
67 20.1 0.6 1.000 0.000
- 500 0.007 -25.9419 0.0153 -32.03 0.021 -234.9
69 20.0 0.7 1.000 0.000
- 600 0.009 -25.9622 0.0136 -32.06 0.018 -211.9
58 20.1 0.6 1.000 0.000
- 700 0.011 -25.9633 0.0118 -32.06 0.016 -244.4
71 20.0 0.5 1.000 0.000
- 800 0.012 -25.9797 0.0132 -32.07 0.017 -248.1
63 20.0 0.5 1.000 0.000
- 900 0.013 -25.9613 0.0085 -32.06 0.014 -239.1
62 20.0 0.5 1.000 0.000
- 1000 0.015 -25.9899 0.0163 -32.08 0.021 -248.4
54 20.0 0.6 1.000 0.000
=======================================
--- /trunk/benchmarkSimulations/bilayer-24490/inputParameters.log Tue Jan
18 06:19:42 2011
+++ /trunk/benchmarkSimulations/bilayer-24490/inputParameters.log Wed Dec
21 03:02:00 2011
@@ -43,7 +43,7 @@
centerInputStruct 1
reCenterBilayer 0 ** missing data
zConstraint ** no data
-insertSolute ** no data
+zReplicas ** no data
----
Parameters from input file "lipid.ff":
excludeBondedNebrs 1
@@ -72,10 +72,11 @@
estDipole -2.00000
springRigidity 1210.00
scaleRefSpringLength 0.900000
-angleRigidity 30.0000
refAngle_CholPhosGly 120.000
refAngle_PhosGlyEst 120.000
refAngle_cisUnsat 120.000
+angleRigidity 30.0000
+refAngle_orient 0.00000
orientRigidity 10.0000
massChol 90.0000
massAmine ** no data
=======================================
--- /trunk/benchmarkSimulations/bilayer-24490/lipid.ff Tue Jan 18 06:19:42
2011
+++ /trunk/benchmarkSimulations/bilayer-24490/lipid.ff Wed Dec 21 03:02:00
2011
@@ -25,6 +25,7 @@
refAngle_cisUnsat 120
angleRigidity 30
orientRigidity 10
+refAngle_orient 0
*** MASSES [ amu ]
massChol 90
massPhos 90
=======================================
--- /trunk/benchmarkSimulations/bilayer-24490/screenOutput.txt Tue Jan 18
06:19:42 2011
+++ /trunk/benchmarkSimulations/bilayer-24490/screenOutput.txt Wed Dec 21
03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

Parameters from input file "brahms.md":
@@ -48,7 +49,7 @@
centerInputStruct 1
reCenterBilayer 0 ** missing data
zConstraint ** no data
-insertSolute ** no data
+zReplicas ** no data
----
Parameters from input file "lipid.ff":
excludeBondedNebrs 1
@@ -77,10 +78,11 @@
estDipole -2.00000
springRigidity 1210.00
scaleRefSpringLength 0.900000
-angleRigidity 30.0000
refAngle_CholPhosGly 120.000
refAngle_PhosGlyEst 120.000
refAngle_cisUnsat 120.000
+angleRigidity 30.0000
+refAngle_orient 0.00000
orientRigidity 10.0000
massChol 90.0000
massAmine ** no data
@@ -103,24 +105,24 @@
----

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

Generating bilayer structure from scratch...
Structure built: 16810 waters, 512 cholines, 0 amines, 512 phosphates, 512
glycerols, 1024 esters and 5120 hydrocarbons
-#pointMasses: 6144 #symmetricBodies: 18346 #nonSymmBodies: 16810
>>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
Lipid ditribution: 256 molecules in the 'lower' monolayer + 256 molecules
in the 'upper' monolayer.
Water distribution: 8405 molecules in the 'lower' region + 8405 molecules
in the 'upper' region.

step time/ns E/(kJ/mol) U/(kJ/mol) P/atm T_lip/C T_H2O/C
A_lip/(A^2) V_lip/(nm^3) ST/(dyn/cm) dipHG/D tiltHG/deg
- 100 0.000 22.609 16.14 45113.9 74.2 72.6
72.2500 1.3162 28447.0 5.4084 81.8115
- 200 0.000 -0.089 -6.09 20856.7 55.1 45.5
72.2500 1.3162 3643.5 3.9695 60.3283
- 300 0.000 -10.381 -16.20 8726.2 51.8 34.0
72.2500 1.3162 685.5 5.2652 50.8280
- 400 0.001 -14.629 -20.36 3732.5 38.7 31.6
72.2500 1.3162 581.7 7.1255 45.7015
- 500 0.001 -16.495 -22.20 2167.4 34.4 30.9
72.2500 1.3162 562.1 9.0874 38.8592
- 600 0.001 -17.666 -23.36 1856.1 33.1 30.7
72.2500 1.3162 496.0 11.2153 33.6252
- 700 0.001 -18.517 -24.20 1675.9 32.1 30.5
72.2500 1.3162 405.2 12.9188 29.8562
- 800 0.001 -19.048 -24.73 1517.0 31.2 30.4
72.2500 1.3162 336.5 13.9994 26.3742
- 900 0.001 -19.434 -25.11 1349.4 31.1 30.2
72.2500 1.3162 279.5 14.5575 23.5352
- 1000 0.002 -19.773 -25.45 1201.1 30.9 30.2
72.2500 1.3162 250.6 14.8881 21.1599
+ 100 0.000 23.404 16.97 45241.2 74.2 69.9
72.2500 1.3162 28548.2 5.4105 81.8327
+ 200 0.000 1.952 -4.04 21080.9 55.1 44.5
72.2500 1.3162 3693.1 3.9769 60.5335
+ 300 0.000 -8.014 -13.83 8874.9 51.8 33.6
72.2500 1.3162 669.0 5.2919 51.2519
+ 400 0.001 -12.127 -17.86 3854.6 38.8 31.5
72.2500 1.3162 583.7 7.1959 46.3384
+ 500 0.001 -13.949 -19.65 2252.8 34.4 30.8
72.2500 1.3162 614.2 9.2455 40.0822
+ 600 0.001 -15.084 -20.78 1952.6 33.2 30.6
72.2500 1.3162 493.2 11.4570 35.1644
+ 700 0.001 -15.913 -21.60 1738.5 32.2 30.4
72.2500 1.3162 411.7 13.2845 31.2943
+ 800 0.001 -16.414 -22.09 1626.7 31.4 30.3
72.2500 1.3162 334.8 14.5119 27.8743
+ 900 0.001 -16.777 -22.45 1501.5 31.1 30.2
72.2500 1.3162 288.9 15.1758 25.3946
+ 1000 0.002 -17.091 -22.77 1323.9 30.9 30.2
72.2500 1.3162 265.9 15.5060 23.2455
=======================================
--- /trunk/benchmarkSimulations/bilayer-24490/summary.dat Tue Jan 18
06:19:42 2011
+++ /trunk/benchmarkSimulations/bilayer-24490/summary.dat Wed Dec 21
03:02:00 2011
@@ -19,3 +19,14 @@
800 0.001 -19.048 0.133 -24.73 0.13 1517.0 60 31.2 0.2 30.4
0.1 72.2500 0.0000 1.3162 0.000 336.5 4 13.9994 0.2239 26.3742 0.9287
900 0.001 -19.434 0.092 -25.11 0.09 1349.4 29 31.1 0.0 30.2
0.1 72.2500 0.0000 1.3162 0.000 279.5 32 14.5575 0.1150 23.5352 0.7448
1000 0.002 -19.773 0.092 -25.45 0.09 1201.1 58 30.9 0.1 30.2
0.1 72.2500 0.0000 1.3162 0.000 250.6 13 14.8881 0.0835 21.1599 0.6339
+ 100 0.000 23.404 9.621 16.97 9.45 45241.2 11417 74.2 36.2
69.9 13.5 72.2500 0.0000 1.3162 0.000 28548.2 13215 5.4105 0.8020
81.8327 4.6556
+ 100 0.000 23.404 9.621 16.97 9.45 45241.2 11417 74.2 36.2
69.9 13.5 72.2500 0.0000 1.3162 0.000 28548.2 13215 5.4105 0.8020
81.8327 4.6556
+ 200 0.000 1.952 3.917 -4.04 3.87 21080.9 4544 55.1 8.3
44.5 5.7 72.2500 0.0000 1.3162 0.000 3693.1 2744 3.9769 0.1578 60.5335
6.0289
+ 300 0.000 -8.014 1.818 -13.83 1.77 8874.9 2270 51.8 5.6
33.6 1.3 72.2500 0.0000 1.3162 0.000 669.0 145 5.2919 0.5401 51.2519
1.0264
+ 400 0.001 -12.127 0.738 -17.86 0.72 3854.6 846 38.8 2.1 31.5
0.4 72.2500 0.0000 1.3162 0.000 583.7 16 7.1959 0.5551 46.3384 1.7979
+ 500 0.001 -13.949 0.380 -19.65 0.38 2252.8 173 34.4 0.6 30.8
0.1 72.2500 0.0000 1.3162 0.000 614.2 14 9.2455 0.6368 40.0822 1.6864
+ 600 0.001 -15.084 0.285 -20.78 0.28 1952.6 50 33.2 0.2 30.6
0.1 72.2500 0.0000 1.3162 0.000 493.2 37 11.4570 0.6093 35.1644 1.1858
+ 700 0.001 -15.913 0.182 -21.60 0.18 1738.5 61 32.2 0.4 30.4
0.1 72.2500 0.0000 1.3162 0.000 411.7 24 13.2845 0.4435 31.2943 1.0810
+ 800 0.001 -16.414 0.116 -22.09 0.12 1626.7 25 31.4 0.2 30.3
0.1 72.2500 0.0000 1.3162 0.000 334.8 16 14.5119 0.2686 27.8743 0.8586
+ 900 0.001 -16.777 0.099 -22.45 0.10 1501.5 51 31.1 0.0 30.2
0.1 72.2500 0.0000 1.3162 0.000 288.9 10 15.1758 0.1268 25.3946 0.6057
+ 1000 0.002 -17.091 0.075 -22.77 0.07 1323.9 43 30.9 0.0 30.2
0.1 72.2500 0.0000 1.3162 0.000 265.9 7 15.5060 0.0711 23.2455 0.6605
=======================================
--- /trunk/benchmarkSimulations/bilayer-24490/tailOrderParameters.dat Tue
Jan 18 06:19:42 2011
+++ /trunk/benchmarkSimulations/bilayer-24490/tailOrderParameters.dat Wed
Dec 21 03:02:00 2011
@@ -19,3 +19,14 @@
0.2909 0.2836 0.4907 0.0603 0.281393
0.2910 0.2811 0.4701 0.0664 0.277132
0.2897 0.2818 0.4509 0.0742 0.274121
+ 0.9874 0.9900 0.9943 0.9834 0.988757
+ 0.9874 0.9900 0.9943 0.9834 0.988757
+ 0.8484 0.8255 0.9279 0.7930 0.848701
+ 0.5437 0.4839 0.7191 0.4044 0.537797
+ 0.3045 0.3072 0.5304 0.1909 0.333243
+ 0.2338 0.2333 0.4842 0.0944 0.261411
+ 0.2673 0.2471 0.5023 0.0590 0.268933
+ 0.2928 0.2770 0.5081 0.0525 0.282603
+ 0.2897 0.2812 0.4905 0.0589 0.280088
+ 0.2889 0.2779 0.4701 0.0646 0.275359
+ 0.2870 0.2786 0.4495 0.0732 0.272100
=======================================
--- /trunk/benchmarkSimulations/bilayer-24490/topology.log Tue Jan 18
06:19:42 2011
+++ /trunk/benchmarkSimulations/bilayer-24490/topology.log Wed Dec 21
03:02:00 2011
@@ -156,3 +156,477 @@
Density* = 0.39
Dipole* = 1.76

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

Parameters from input file "brahms.md":
@@ -48,7 +49,7 @@
centerInputStruct ** no data
reCenterBilayer ** no data
zConstraint ** no data
-insertSolute ** no data
+zReplicas ** no data
----
Parameters from input file "water.ff":
sigWat 0.300000
@@ -60,20 +61,21 @@
----

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

There are 864 water molecules.
Simulating 'pure' water system (comprising water sites only)
>>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 1000 0.015 -25.0246 2.1767 -31.48 1.675 201.7
816 37.6 33.5 1.000 0.000
- 2000 0.030 -25.6268 0.1090 -31.93 0.135 -0.8
362 30.2 3.5 1.000 0.000
- 3000 0.045 -25.5142 0.0964 -31.82 0.127 105.4
330 30.2 3.7 1.000 0.000
- 4000 0.060 -25.5635 0.0836 -31.87 0.112 60.4
307 30.2 3.4 1.000 0.000
- 5000 0.075 -25.5422 0.0722 -31.85 0.106 109.6
340 30.3 3.4 1.000 0.000
- 6000 0.090 -25.5548 0.0769 -31.85 0.109 90.5
362 30.1 3.5 1.000 0.000
- 7000 0.105 -25.5149 0.0707 -31.82 0.109 78.6
315 30.3 3.7 1.000 0.000
- 8000 0.120 -25.4963 0.0818 -31.80 0.112 145.2
339 30.1 3.5 1.000 0.000
- 9000 0.135 -25.4906 0.1142 -31.79 0.140 138.9
338 30.3 3.6 1.000 0.000
- 10000 0.150 -25.5188 0.0587 -31.82 0.099 120.6
329 30.2 3.6 1.000 0.000
+ 1000 0.015 -20.5346 1.6226 -26.95 1.275 1047.4
693 35.6 25.2 1.000 0.000
+ 2000 0.030 -20.9190 0.0619 -27.22 0.095 962.8
279 30.3 3.3 1.000 0.000
+ 3000 0.045 -20.8512 0.0731 -27.15 0.105 957.0
293 30.2 3.4 1.000 0.000
+ 4000 0.060 -20.8757 0.0989 -27.18 0.129 1004.9
312 30.3 3.7 1.000 0.000
+ 5000 0.075 -20.8920 0.0735 -27.19 0.110 948.8
309 30.2 3.7 1.000 0.000
+ 6000 0.090 -20.8741 0.0701 -27.18 0.106 1066.2
315 30.2 3.6 1.000 0.000
+ 7000 0.105 -20.8945 0.0570 -27.20 0.095 1115.9
269 30.2 3.4 1.000 0.000
+ 8000 0.120 -20.9002 0.0855 -27.20 0.117 1004.1
338 30.2 3.6 1.000 0.000
+ 9000 0.135 -20.8447 0.0797 -27.15 0.111 1022.5
334 30.3 3.4 1.000 0.000
+ 10000 0.150 -20.8899 0.0650 -27.19 0.098 1044.6
273 30.2 3.3 1.000 0.000
=======================================
--- /trunk/exampleSimulations/1-waterSystems/1-nve/screenOutput.txt Wed
Feb 9 07:30:26 2011
+++ /trunk/exampleSimulations/1-waterSystems/1-nve/screenOutput.txt Wed Dec
21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

**********************
-* BRAHMS - 18Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

There are 864 water molecules.
@@ -70,13 +72,13 @@
Total number of sites: 864
>>>>>>>>>>>>>>>> CONTINUED RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 11000 0.055 -25.5464 0.0019 -31.90 0.091 -43.5
344 32.5 4.3 1.000 0.000
- 12000 0.060 -25.5461 0.0018 -31.87 0.093 -47.1
328 31.4 4.4 1.000 0.000
- 13000 0.065 -25.5462 0.0019 -31.86 0.094 -106.0
284 31.0 4.5 1.000 0.000
- 14000 0.070 -25.5457 0.0017 -31.85 0.096 134.1
320 30.6 4.6 1.000 0.000
- 15000 0.075 -25.5463 0.0014 -31.89 0.097 150.5
275 32.0 4.6 1.000 0.000
- 16000 0.080 -25.5471 0.0020 -31.90 0.088 225.8
397 32.6 4.2 1.000 0.000
- 17000 0.085 -25.5455 0.0017 -31.89 0.104 -4.8
341 32.2 5.0 1.000 0.000
- 18000 0.090 -25.5467 0.0018 -31.93 0.105 113.5
306 34.2 5.1 1.000 0.000
- 19000 0.095 -25.5460 0.0019 -31.91 0.095 49.6
364 33.2 4.6 1.000 0.000
- 20000 0.100 -25.5465 0.0018 -31.89 0.105 115.5
313 32.2 5.0 1.000 0.000
+ 11000 0.055 -20.9128 0.0019 -27.22 0.109 864.7
253 30.7 5.2 1.000 0.000
+ 12000 0.060 -20.9124 0.0018 -27.22 0.095 1110.7
332 30.3 4.5 1.000 0.000
+ 13000 0.065 -20.9131 0.0022 -27.19 0.086 948.0
316 29.2 4.1 1.000 0.000
+ 14000 0.070 -20.9140 0.0018 -27.26 0.102 879.2
281 32.2 4.9 1.000 0.000
+ 15000 0.075 -20.9133 0.0021 -27.23 0.089 988.3
275 31.1 4.3 1.000 0.000
+ 16000 0.080 -20.9141 0.0017 -27.26 0.101 984.1
275 32.2 4.9 1.000 0.000
+ 17000 0.085 -20.9132 0.0020 -27.21 0.101 922.6
342 30.2 4.9 1.000 0.000
+ 18000 0.090 -20.9125 0.0018 -27.22 0.107 914.7
305 30.5 5.1 1.000 0.000
+ 19000 0.095 -20.9135 0.0018 -27.24 0.101 874.0
347 31.2 4.8 1.000 0.000
+ 20000 0.100 -20.9120 0.0018 -27.20 0.090 794.6
338 29.3 4.3 1.000 0.000
=======================================
--- /trunk/exampleSimulations/1-waterSystems/2-nvt/screenOutput.txt Wed
Feb 9 07:30:26 2011
+++ /trunk/exampleSimulations/1-waterSystems/2-nvt/screenOutput.txt Wed Dec
21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

There are 864 water molecules.
Simulating 'pure' water system (comprising water sites only)
Simulation region (from checkpoint): ( 2.956 x 2.956 x 2.956 ) nm
System (from checkpoint): 864 water, 0 choline, 0 amine, 0 phosphate,
0 glycerol, 0 ester and 0 tail sites
+Total number of sites: 864
>>>>>>>>>>>>>>>> CONTINUED RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 10100 0.101 -25.6122 0.0410 -31.92 0.089 -88.3
285 30.5 3.8 1.000 0.000
- 10200 0.102 -25.6462 0.0327 -31.96 0.093 -177.5
295 30.7 4.2 1.000 0.000
- 10300 0.103 -25.5809 0.0289 -31.86 0.086 -275.9
282 29.3 3.9 1.000 0.000
- 10400 0.104 -25.5212 0.0417 -31.83 0.099 -63.9
215 30.3 4.2 1.000 0.000
- 10500 0.105 -25.5729 0.0242 -31.89 0.081 57.4
367 30.7 3.6 1.000 0.000
- 10600 0.106 -25.5635 0.0379 -31.86 0.088 -98.3
337 30.1 3.7 1.000 0.000
- 10700 0.107 -25.5790 0.0390 -31.87 0.088 214.2
230 29.8 3.6 1.000 0.000
- 10800 0.108 -25.5384 0.0564 -31.83 0.104 67.3
220 29.7 3.9 1.000 0.000
- 10900 0.109 -25.5008 0.0254 -31.80 0.077 306.8
206 30.1 3.4 1.000 0.000
- 11000 0.110 -25.5394 0.0340 -31.85 0.069 95.4
172 30.4 3.0 1.000 0.000
- 11100 0.111 -25.5791 0.0428 -31.91 0.101 140.5
255 31.4 4.5 1.000 0.000
- 11200 0.112 -25.5665 0.0584 -31.84 0.119 184.9
347 28.7 4.5 1.000 0.000
- 11300 0.113 -25.4770 0.0748 -31.80 0.123 79.9
249 31.2 4.2 1.000 0.000
- 11400 0.114 -25.6148 0.0203 -31.92 0.079 330.3
318 30.5 3.7 1.000 0.000
- 11500 0.115 -25.5905 0.0418 -31.89 0.101 169.5
279 30.3 4.3 1.000 0.000
- 11600 0.116 -25.5913 0.0206 -31.89 0.063 -243.8
195 30.0 2.8 1.000 0.000
- 11700 0.117 -25.6101 0.0775 -31.92 0.134 36.4
247 30.8 5.1 1.000 0.000
- 11800 0.118 -25.5776 0.0308 -31.86 0.079 -31.9
264 29.2 3.6 1.000 0.000
- 11900 0.119 -25.5397 0.0372 -31.85 0.085 69.0
214 30.7 3.4 1.000 0.000
- 12000 0.120 -25.6511 0.0666 -31.97 0.108 -19.7
274 31.0 4.1 1.000 0.000
+ 10100 0.101 -20.9713 0.0498 -27.28 0.093 818.9
276 30.4 3.7 1.000 0.000
+ 10200 0.102 -20.9496 0.0239 -27.25 0.072 792.9
283 30.3 3.2 1.000 0.000
+ 10300 0.103 -20.9471 0.0409 -27.24 0.087 1043.1
262 30.0 3.6 1.000 0.000
+ 10400 0.104 -20.9522 0.0457 -27.25 0.094 1079.1
269 30.2 3.8 1.000 0.000
+ 10500 0.105 -20.8934 0.0336 -27.18 0.075 950.6
199 29.4 2.9 1.000 0.000
+ 10600 0.106 -20.9007 0.0451 -27.23 0.081 1139.3
196 31.4 3.0 1.000 0.000
+ 10700 0.107 -20.8797 0.0717 -27.14 0.136 980.0
275 28.3 5.1 1.000 0.000
+ 10800 0.108 -20.9185 0.0775 -27.25 0.090 998.1
250 31.8 3.9 1.000 0.000
+ 10900 0.109 -20.8807 0.0354 -27.16 0.089 1024.6
254 29.2 3.9 1.000 0.000
+ 11000 0.110 -21.0448 0.0795 -27.41 0.067 838.9
220 33.1 3.3 1.000 0.000
+ 11100 0.111 -21.0214 0.0923 -27.28 0.116 1175.6
191 28.1 3.6 1.000 0.000
+ 11200 0.112 -20.8866 0.0322 -27.17 0.084 928.9
151 29.4 3.4 1.000 0.000
+ 11300 0.113 -20.8727 0.0502 -27.21 0.111 851.5
240 32.0 3.7 1.000 0.000
+ 11400 0.114 -20.9979 0.0245 -27.28 0.075 989.5
260 29.4 3.0 1.000 0.000
+ 11500 0.115 -20.9464 0.0527 -27.27 0.104 873.8
347 31.1 3.8 1.000 0.000
+ 11600 0.116 -21.0733 0.0408 -27.38 0.093 735.1
310 30.3 3.9 1.000 0.000
+ 11700 0.117 -20.9417 0.0314 -27.22 0.060 884.6
258 29.0 3.0 1.000 0.000
+ 11800 0.118 -20.9053 0.0557 -27.19 0.130 1089.8
250 29.3 5.1 1.000 0.000
+ 11900 0.119 -20.7437 0.0546 -27.04 0.104 1079.4
300 30.1 4.1 1.000 0.000
+ 12000 0.120 -20.7722 0.0546 -27.08 0.111 1025.7
212 30.6 4.3 1.000 0.000
=======================================
--- /trunk/exampleSimulations/1-waterSystems/3-npt/screenOutput.txt Wed
Feb 9 07:30:26 2011
+++ /trunk/exampleSimulations/1-waterSystems/3-npt/screenOutput.txt Wed Dec
21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 18Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

There are 864 water molecules.
@@ -70,8 +72,8 @@
Total number of sites: 864
>>>>>>>>>>>>>>>> CONTINUED RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 11000 0.110 -25.5756 0.1446 -31.87 0.165 0.0
116 30.0 3.6 1.000 0.005
- 12000 0.120 -25.6663 0.1448 -31.96 0.165 3.9
124 30.0 3.5 1.001 0.006
- 13000 0.130 -25.4977 0.1260 -31.80 0.142 0.7
111 30.0 2.9 0.995 0.006
- 14000 0.140 -25.5956 0.1275 -31.89 0.146 1.4
129 29.9 3.1 0.999 0.006
- 15000 0.150 -25.6005 0.1251 -31.90 0.142 -0.7
113 30.0 3.0 1.000 0.006
+ 11000 0.110 -20.4794 0.1397 -26.77 0.151 10.6
114 29.8 3.0 0.967 0.007
+ 12000 0.120 -20.3643 0.1130 -26.66 0.130 1.5
117 30.0 2.8 0.960 0.006
+ 13000 0.130 -20.3324 0.1334 -26.63 0.154 2.9
126 29.9 3.2 0.958 0.006
+ 14000 0.140 -20.2621 0.1008 -26.56 0.122 -3.7
121 30.2 3.1 0.956 0.005
+ 15000 0.150 -20.3800 0.0836 -26.68 0.104 1.9
111 30.0 2.8 0.960 0.004
=======================================
--- /trunk/exampleSimulations/1-waterSystems/4-diffusion/screenOutput.txt
Wed Feb 9 07:30:26 2011
+++ /trunk/exampleSimulations/1-waterSystems/4-diffusion/screenOutput.txt
Wed Dec 21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 18Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

*** The following properties will be measured on-the-fly (as requested via
input file "brahms.an"): ***
@@ -73,18 +75,18 @@
Total number of sites: 864
>>>>>>>>>>>>>>>> CONTINUED RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 1000 0.010 -25.5899 0.1030 -31.89 0.129 -5.1
175 30.1 3.5 1.000 0.005
- 2000 0.020 -25.5651 0.1076 -31.86 0.134 13.0
189 29.8 3.8 1.000 0.005
- 3000 0.030 -25.6443 0.0919 -31.94 0.125 0.6
185 29.8 3.9 1.000 0.005
- 4000 0.040 -25.5572 0.0557 -31.85 0.105 -0.5
187 29.9 4.2 0.998 0.005
- 5000 0.050 -25.4970 0.0635 -31.79 0.102 0.1
167 29.9 3.7 0.996 0.005
- 6000 0.060 -25.5986 0.1115 -31.90 0.136 -8.0
186 30.0 3.5 0.998 0.006
- 7000 0.070 -25.6127 0.1001 -31.91 0.132 10.3
192 29.8 4.0 1.002 0.005
- 8000 0.080 -25.5027 0.1010 -31.79 0.127 1.8
189 29.7 3.5 0.999 0.006
- 9000 0.090 -25.5227 0.1175 -31.82 0.147 -1.4
193 30.0 4.1 1.000 0.005
- 10000 0.100 -25.6453 0.1077 -31.94 0.141 -1.7
199 30.0 4.2 1.004 0.005
- 11000 0.110 -25.5972 0.0756 -31.89 0.111 2.3
180 29.8 3.7 0.999 0.003
- 12000 0.120 -25.5765 0.1141 -31.87 0.145 5.8
197 29.9 4.1 0.999 0.005
- 13000 0.130 -25.6149 0.1262 -31.91 0.148 -3.9
199 30.1 3.7 1.001 0.007
- 14000 0.140 -25.5336 0.1227 -31.83 0.151 -0.2
188 29.9 3.9 0.999 0.006
- 15000 0.150 -25.6969 0.0837 -31.99 0.117 -5.2
204 30.0 3.7 1.005 0.007
+ 1000 0.010 -20.4354 0.2186 -26.72 0.225 30.2
195 29.4 3.8 0.963 0.010
+ 2000 0.020 -20.3381 0.1138 -26.63 0.146 -0.1
171 29.9 4.2 0.959 0.005
+ 3000 0.030 -20.2904 0.0854 -26.58 0.122 1.3
185 29.9 4.0 0.957 0.005
+ 4000 0.040 -20.3330 0.0952 -26.63 0.132 -1.6
175 30.0 4.2 0.959 0.005
+ 5000 0.050 -20.4031 0.0721 -26.70 0.105 1.0
195 30.0 3.6 0.961 0.004
+ 6000 0.060 -20.3457 0.1137 -26.64 0.140 7.0
180 29.9 3.8 0.957 0.005
+ 7000 0.070 -20.3120 0.1005 -26.61 0.133 2.9
185 29.9 4.0 0.954 0.005
+ 8000 0.080 -20.3013 0.0895 -26.60 0.121 -7.3
182 30.0 3.7 0.955 0.004
+ 9000 0.090 -20.2495 0.0919 -26.54 0.121 6.8
180 29.8 3.8 0.956 0.005
+ 10000 0.100 -20.3150 0.1246 -26.61 0.147 2.9
168 29.9 3.3 0.959 0.004
+ 11000 0.110 -20.3484 0.1301 -26.65 0.154 -5.1
182 30.1 4.1 0.960 0.006
+ 12000 0.120 -20.2601 0.1141 -26.55 0.139 10.4
175 29.9 3.6 0.953 0.007
+ 13000 0.130 -20.3109 0.0891 -26.61 0.116 -8.0
184 30.1 3.4 0.956 0.004
+ 14000 0.140 -20.4042 0.0774 -26.70 0.107 1.1
186 29.9 3.4 0.961 0.004
+ 15000 0.150 -20.3454 0.0975 -26.64 0.126 6.2
177 29.8 3.7 0.958 0.004
=======================================
---
/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_138ps.dat
Wed Feb 9 07:30:26 2011
+++
/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_138ps.dat
Wed Dec 21 03:02:00 2011
@@ -1,400 +1,400 @@
- 0.0000 0.00000 1.00000
- 0.0500 1.49416 0.99379
- 0.1000 2.49632 0.97601
- 0.1500 2.98629 0.94908
- 0.2000 3.18289 0.91634
- 0.2500 3.25652 0.88112
- 0.3000 3.27480 0.84614
- 0.3500 3.27073 0.81318
- 0.4000 3.25913 0.78309
- 0.4500 3.24585 0.75604
- 0.5000 3.22572 0.73183
- 0.5500 3.20176 0.71011
- 0.6000 3.18148 0.69052
- 0.6500 3.16656 0.67272
- 0.7000 3.15129 0.65649
- 0.7500 3.13336 0.64180
- 0.8000 3.11512 0.62861
- 0.8500 3.09686 0.61692
- 0.9000 3.07740 0.60666
- 0.9500 3.05729 0.59762
- 1.0000 3.03540 0.58956
- 1.0500 3.01475 0.58229
- 1.1000 2.99449 0.57561
- 1.1500 2.97136 0.56934
- 1.2000 2.94794 0.56327
- 1.2500 2.92743 0.55722
- 1.3000 2.90790 0.55098
- 1.3500 2.88685 0.54446
- 1.4000 2.86229 0.53767
- 1.4500 2.83717 0.53081
- 1.5000 2.81351 0.52395
- 1.5500 2.79651 0.51702
- 1.6000 2.78419 0.50990
- 1.6500 2.77644 0.50252
- 1.7000 2.77175 0.49478
- 1.7500 2.76885 0.48673
- 1.8000 2.76434 0.47853
- 1.8500 2.75759 0.47045
- 1.9000 2.75246 0.46274
- 1.9500 2.74883 0.45558
- 2.0000 2.74737 0.44901
- 2.0500 2.74549 0.44299
- 2.1000 2.74152 0.43733
- 2.1500 2.73512 0.43184
- 2.2000 2.72919 0.42642
- 2.2500 2.72704 0.42107
- 2.3000 2.72706 0.41574
- 2.3500 2.72828 0.41038
- 2.4000 2.72837 0.40488
- 2.4500 2.72926 0.39911
- 2.5000 2.72888 0.39313
- 2.5500 2.72469 0.38710
- 2.6000 2.72144 0.38123
- 2.6500 2.72226 0.37556
- 2.7000 2.72323 0.36997
- 2.7500 2.72133 0.36433
- 2.8000 2.71702 0.35868
- 2.8500 2.71315 0.35317
- 2.9000 2.70938 0.34793
- 2.9500 2.70500 0.34302
- 3.0000 2.69996 0.33847
- 3.0500 2.69686 0.33429
- 3.1000 2.69536 0.33050
- 3.1500 2.69287 0.32712
- 3.2000 2.68818 0.32414
- 3.2500 2.68226 0.32143
- 3.3000 2.67549 0.31867
- 3.3500 2.66730 0.31558
- 3.4000 2.65608 0.31212
- 3.4500 2.64447 0.30841
- 3.5000 2.63375 0.30457
- 3.5500 2.62738 0.30061
- 3.6000 2.62309 0.29656
- 3.6500 2.61942 0.29248
- 3.7000 2.61593 0.28844
- 3.7500 2.61354 0.28450
- 3.8000 2.61154 0.28074
- 3.8500 2.60998 0.27717
- 3.9000 2.61125 0.27379
- 3.9500 2.61201 0.27054
- 4.0000 2.61216 0.26735
- 4.0500 2.61071 0.26419
- 4.1000 2.60897 0.26105
- 4.1500 2.60573 0.25788
- 4.2000 2.60222 0.25476
- 4.2500 2.60098 0.25173
- 4.3000 2.60186 0.24866
- 4.3500 2.60503 0.24550
- 4.4000 2.60697 0.24228
- 4.4500 2.60920 0.23897
- 4.5000 2.61134 0.23558
- 4.5500 2.61096 0.23216
- 4.6000 2.61027 0.22880
- 4.6500 2.61226 0.22549
- 4.7000 2.61436 0.22218
- 4.7500 2.61432 0.21897
- 4.8000 2.61352 0.21596
- 4.8500 2.61335 0.21316
- 4.9000 2.61329 0.21062
- 4.9500 2.61240 0.20830
- 5.0000 2.61069 0.20613
- 5.0500 2.61010 0.20406
- 5.1000 2.61016 0.20215
- 5.1500 2.60950 0.20051
- 5.2000 2.60653 0.19916
- 5.2500 2.60258 0.19803
- 5.3000 2.59809 0.19691
- 5.3500 2.59246 0.19554
- 5.4000 2.58508 0.19377
- 5.4500 2.57789 0.19161
- 5.5000 2.57158 0.18912
- 5.5500 2.56870 0.18637
- 5.6000 2.56726 0.18347
- 5.6500 2.56563 0.18060
- 5.7000 2.56334 0.17788
- 5.7500 2.56259 0.17530
- 5.8000 2.56226 0.17284
- 5.8500 2.56226 0.17053
- 5.9000 2.56446 0.16841
- 5.9500 2.56584 0.16646
- 6.0000 2.56618 0.16462
- 6.0500 2.56443 0.16294
- 6.1000 2.56304 0.16142
- 6.1500 2.56057 0.15991
- 6.2000 2.55839 0.15831
- 6.2500 2.55801 0.15657
- 6.3000 2.55821 0.15468
- 6.3500 2.56023 0.15268
- 6.4000 2.56160 0.15070
- 6.4500 2.56272 0.14888
- 6.5000 2.56356 0.14731
- 6.5500 2.56337 0.14601
- 6.6000 2.56291 0.14492
- 6.6500 2.56412 0.14388
- 6.7000 2.56523 0.14268
- 6.7500 2.56545 0.14118
- 6.8000 2.56505 0.13946
- 6.8500 2.56459 0.13767
- 6.9000 2.56442 0.13597
- 6.9500 2.56435 0.13453
- 7.0000 2.56381 0.13334
- 7.0500 2.56362 0.13233
- 7.1000 2.56431 0.13139
- 7.1500 2.56548 0.13052
- 7.2000 2.56488 0.12980
- 7.2500 2.56251 0.12920
- 7.3000 2.55874 0.12852
- 7.3500 2.55471 0.12750
- 7.4000 2.54910 0.12602
- 7.4500 2.54375 0.12414
- 7.5000 2.53867 0.12198
- 7.5500 2.53712 0.11961
- 7.6000 2.53743 0.11721
- 7.6500 2.53725 0.11499
- 7.7000 2.53610 0.11303
- 7.7500 2.53621 0.11130
- 7.8000 2.53601 0.10978
- 7.8500 2.53642 0.10852
- 7.9000 2.53844 0.10755
- 7.9500 2.53832 0.10682
- 8.0000 2.53746 0.10630
- 8.0500 2.53582 0.10596
- 8.1000 2.53523 0.10557
- 8.1500 2.53366 0.10491
- 8.2000 2.53125 0.10394
- 8.2500 2.53026 0.10275
- 8.3000 2.53003 0.10140
- 8.3500 2.53160 0.09993
- 8.4000 2.53226 0.09844
- 8.4500 2.53307 0.09702
- 8.5000 2.53430 0.09579
- 8.5500 2.53384 0.09480
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=======================================
---
/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_58ps.dat
Wed Feb 9 07:30:26 2011
+++
/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_58ps.dat
Wed Dec 21 03:02:00 2011
@@ -1,400 +1,400 @@
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=======================================
---
/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_98ps.dat
Wed Feb 9 07:30:26 2011
+++
/trunk/exampleSimulations/1-waterSystems/4-diffusion/waterDiffusion_98ps.dat
Wed Dec 21 03:02:00 2011
@@ -1,400 +1,400 @@
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+ 0.0199 0.000000003412614 -0.00283
+ 0.0199 0.000000003410156 -0.00303
=======================================
---
/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/screenOutput.txt
Wed Feb 9 07:30:26 2011
+++
/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/screenOutput.txt
Wed Dec 21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 18Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

*** The following properties will be measured on-the-fly (as requested via
input file "brahms.an"): ***
@@ -68,11 +70,14 @@

There are 864 water molecules.
Simulating 'pure' water system (comprising water sites only)
->>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
+Simulation region (from checkpoint): ( 2.956 x 2.956 x 2.956 ) nm
+System (from checkpoint): 864 water, 0 choline, 0 amine, 0 phosphate,
0 glycerol, 0 ester and 0 tail sites
+Total number of sites: 864
+>>>>>>>>>>>>>>>> CONTINUED RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 1000 0.010 -24.2623 2.7878 -30.87 2.089 4.8
623 44.8 45.8 0.979 0.024
- 2000 0.020 -25.6351 0.0826 -31.93 0.115 -4.9
196 30.1 3.8 1.002 0.003
- 3000 0.030 -25.6461 0.0833 -31.94 0.118 -4.8
207 29.9 3.9 1.004 0.005
- 4000 0.040 -25.6744 0.0745 -31.97 0.111 11.6
203 29.9 3.8 1.003 0.004
- 5000 0.050 -25.5869 0.0932 -31.88 0.128 -4.4
197 30.0 4.0 1.000 0.005
- 6000 0.060 -25.6200 0.0988 -31.91 0.128 5.6
205 29.7 3.8 1.001 0.005
+ 1000 0.010 -20.4354 0.2186 -26.72 0.225 30.2
195 29.4 3.8 0.963 0.010
+ 2000 0.020 -20.3381 0.1138 -26.63 0.146 -0.1
171 29.9 4.2 0.959 0.005
+ 3000 0.030 -20.2904 0.0854 -26.58 0.122 1.3
185 29.9 4.0 0.957 0.005
+ 4000 0.040 -20.3330 0.0952 -26.63 0.132 -1.6
175 30.0 4.2 0.959 0.005
+ 5000 0.050 -20.4031 0.0721 -26.70 0.105 1.0
195 30.0 3.6 0.961 0.004
+ 6000 0.060 -20.3457 0.1137 -26.64 0.140 7.0
180 29.9 3.8 0.957 0.005
=======================================
---
/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/waterRdf_30ps.dat
Wed Feb 9 07:30:26 2011
+++
/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/waterRdf_30ps.dat
Wed Dec 21 03:02:00 2011
@@ -15,186 +15,186 @@
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=======================================
---
/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/waterRdf_60ps.dat
Wed Feb 9 07:30:26 2011
+++
/trunk/exampleSimulations/1-waterSystems/5-radialDistributionFunction/waterRdf_60ps.dat
Wed Dec 21 03:02:00 2011
@@ -15,186 +15,186 @@
0.072 0.000000
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=======================================
--- /trunk/quickTests/bilayer/P1-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/P1-0.dat Wed Dec 21 03:02:00 2011
@@ -1,70 +1,70 @@
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=======================================
--- /trunk/quickTests/bilayer/P1.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/P1.dat Wed Dec 21 03:02:00 2011
@@ -1,2 +1,4 @@
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=======================================
--- /trunk/quickTests/bilayer/P2-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/P2-0.dat Wed Dec 21 03:02:00 2011
@@ -1,70 +1,70 @@
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=======================================
--- /trunk/quickTests/bilayer/P2.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/P2.dat Wed Dec 21 03:02:00 2011
@@ -1,2 +1,4 @@
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=======================================
--- /trunk/quickTests/bilayer/area_volume.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/area_volume.dat Wed Dec 21 03:02:00 2011
@@ -998,3 +998,1003 @@
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***The diff for this file has been truncated for email.***
=======================================
--- /trunk/quickTests/bilayer/edp-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/edp-0.dat Wed Dec 21 03:02:00 2011
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--- /trunk/quickTests/bilayer/electricField-0.dat Tue Jan 18 06:19:42 2011
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--- /trunk/quickTests/bilayer/epp-0.dat Tue Jan 18 06:19:42 2011
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- -1.166 0.803705707 -0.332437581 0.681299985
-0.076375899 0.531219203
- -1.073 0.825471685 -0.332437581 0.681299985
-0.076375899 0.552985180
- -0.979 0.825745174 -0.332437581 0.681299985
-0.076375899 0.553258669
- -0.886 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.793 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.700 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.606 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.513 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.420 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.326 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.233 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.140 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- -0.047 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.047 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.140 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.233 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.326 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.420 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.513 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.606 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.700 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.793 0.824852745 -0.332437581 0.681299985
-0.076375899 0.552366240
- 0.886 0.821198147 -0.332437581 0.681299985
-0.076375899 0.548711642
- 0.979 0.819116975 -0.332437581 0.681299985
-0.076375899 0.546630470
- 1.073 0.799099248 -0.332437581 0.681299985
-0.074554390 0.524791233
- 1.166 0.826700772 -0.332437581 0.681299985
-0.067529758 0.545368126
- 1.259 0.850883552 -0.333832701 0.681299985
-0.058217988 0.561634255
- 1.352 0.814577830 -0.340265160 0.681299985
-0.041007942 0.514550946
- 1.446 0.742664136 -0.358809487 0.689222078
-0.025056201 0.437307746
- 1.539 0.698533226 -0.381989082
0.667436323 0.009696136 0.403389849
- 1.632 0.736817864 -0.364728856
0.683280508 0.052094949 0.366171262
- 1.725 0.618556806 -0.350088422
0.576332255 0.052099330 0.340213642
- 1.819 0.611236697 -0.340726406
0.554546500 0.058189575 0.339227029
- 1.912 0.633752014 -0.357821554
0.594156964 0.058189575 0.339227029
- 2.005 0.653403684 -0.355994593
0.611981673 0.058189575 0.339227029
- 2.099 0.629185166 -0.407940436
0.639708998 0.058189575 0.339227029
- 2.192 0.620763457 -0.440128423
0.663475276 0.058189575 0.339227029
- 2.285 0.619284942 -0.457451124
0.679319462 0.058189575 0.339227029
- 2.378 0.704816668 -0.371919398
0.679319462 0.058189575 0.339227029
- 2.472 0.585917649 -0.490818417
0.679319462 0.058189575 0.339227029
- 2.565 0.575610658 -0.501125408
0.679319462 0.058189575 0.339227029
- 2.658 0.608791759 -0.467944307
0.679319462 0.058189575 0.339227029
- 2.751 0.566308606 -0.510427460
0.679319462 0.058189575 0.339227029
- 2.845 0.495358493 -0.581377573
0.679319462 0.058189575 0.339227029
- 2.938 0.586064607 -0.490671459
0.679319462 0.058189575 0.339227029
- 3.031 0.598776162 -0.477959904
0.679319462 0.058189575 0.339227029
- 3.124 0.489496819 -0.587239247
0.679319462 0.058189575 0.339227029
- 3.218 0.517097140 -0.559638926
0.679319462 0.058189575 0.339227029
+ -3.216 0.017556197 0.017556197
-0.000000000 0.000000000 0.000000000
+ -3.123 0.058355640 0.058355640
-0.000000000 0.000000000 0.000000000
+ -3.030 -0.055381612 -0.055381612
-0.000000000 0.000000000 0.000000000
+ -2.936 0.041591574 0.041591574
-0.000000000 0.000000000 0.000000000
+ -2.843 0.028893004 0.028893004
-0.000000000 0.000000000 0.000000000
+ -2.750 -0.063941057 -0.063941057
-0.000000000 0.000000000 0.000000000
+ -2.657 0.140871168 0.140871168
-0.000000000 0.000000000 0.000000000
+ -2.564 0.032617964 0.032617964
-0.000000000 0.000000000 0.000000000
+ -2.470 0.186868501 0.186868501
-0.000000000 0.000000000 0.000000000
+ -2.377 0.220464862 0.220464862
-0.000000000 0.000000000 0.000000000
+ -2.284 0.241529683 0.279018337
-0.037488654 0.000000000 0.000000000
+ -2.191 0.430154478 0.477508567
-0.047354089 0.000000000 0.000000000
+ -2.097 0.367513348 0.513521788
-0.146008440 0.000000000 0.000000000
+ -2.004 0.275634146 0.467023587
-0.191389442 0.000000000 0.000000000
+ -1.911 0.383018831 0.428399832
-0.045381002 0.000000000 0.000000000
+ -1.818 0.786049290 0.310700008 0.481433235
-0.006083953 0.000000000
+ -1.725 1.220850975 0.219959119
0.996408950 0.004482906 0.000000000
+ -1.631 1.398441186 0.162230502
1.225287045 0.005505900 0.005417738
+ -1.538 1.450230149 0.105886541 1.343672267
-0.047821825 0.048493166
+ -1.445 1.574179024 0.108985692 1.367349311
-0.089579682 0.187423702
+ -1.352 1.655036452 0.105285647 1.367349311
-0.103340537 0.285742030
+ -1.258 1.837807627 0.091158331 1.367349311
-0.104845301 0.484145285
+ -1.165 1.954467276 0.088460284 1.367349311
-0.104845301 0.603502981
+ -1.072 1.984663405 0.088235200 1.367349311
-0.104845301 0.633924195
+ -0.979 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.886 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.792 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.699 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.606 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.513 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.419 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.326 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.233 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.140 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ -0.047 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.047 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.140 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.233 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.326 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.419 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.513 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.606 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.699 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.792 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.886 1.993793878 0.088235200 1.367349311
-0.104845301 0.643054667
+ 0.979 1.991743323 0.088235200 1.367349311
-0.104845301 0.641004113
+ 1.072 1.958166671 0.088235200 1.367349311
-0.104845301 0.607427460
+ 1.165 1.896564118 0.083237636 1.367349311
-0.104845301 0.550822472
+ 1.258 1.811138724 0.077447348 1.367349311
-0.112054768 0.478396832
+ 1.352 1.635102862 0.060417217 1.367349311
-0.098294770 0.305631103
+ 1.445 1.565269452 0.070435201 1.367349311
-0.052055315 0.179540254
+ 1.538 1.619849623 0.097874349 1.387080182
-0.010892274 0.145787367
+ 1.631 1.527659149 0.146535654 1.246991003
-0.011908659 0.146041151
+ 1.725 1.273645370 0.218496326 0.923404730
-0.013907126 0.145651441
+ 1.818 1.106837939 0.268950630 0.706365157
-0.014129287 0.145651441
+ 1.911 1.016217169 0.267118776 0.617576240
-0.014129287 0.145651441
+ 2.004 1.148139933 0.363525973 0.653091807
-0.014129287 0.145651441
+ 2.097 1.221034581 0.430501360 0.659011068
-0.014129287 0.145651441
+ 2.191 1.152839155 0.362305934 0.659011068
-0.014129287 0.145651441
+ 2.284 1.140877399 0.350344179 0.659011068
-0.014129287 0.145651441
+ 2.377 1.029492387 0.238959166 0.659011068
-0.014129287 0.145651441
+ 2.470 1.069212092 0.278678871 0.659011068
-0.014129287 0.145651441
+ 2.564 1.064180235 0.273647014 0.659011068
-0.014129287 0.145651441
+ 2.657 0.967284439 0.176751218 0.659011068
-0.014129287 0.145651441
+ 2.750 1.019938611 0.229405390 0.659011068
-0.014129287 0.145651441
+ 2.843 0.954170369 0.163637148 0.659011068
-0.014129287 0.145651441
+ 2.936 0.971412813 0.180879592 0.659011068
-0.014129287 0.145651441
+ 3.030 1.000124073 0.209590853 0.659011068
-0.014129287 0.145651441
+ 3.123 0.991910802 0.201377581 0.659011068
-0.014129287 0.145651441
+ 3.216 0.920721241 0.130188020 0.659011068
-0.014129287 0.145651441
=======================================
--- /trunk/quickTests/bilayer/inputParameters.log Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/inputParameters.log Wed Dec 21 03:02:00 2011
@@ -43,7 +43,7 @@
centerInputStruct 1
reCenterBilayer 0 ** missing data
zConstraint ** no data
-insertSolute ** no data
+zReplicas ** no data
----
Parameters from input file "lipid.ff":
excludeBondedNebrs 1
@@ -72,10 +72,11 @@
estDipole -2.00000
springRigidity 1210.00
scaleRefSpringLength 0.900000
-angleRigidity 30.0000
refAngle_CholPhosGly 120.000
refAngle_PhosGlyEst 120.000
refAngle_cisUnsat 120.000
+angleRigidity 30.0000
+refAngle_orient ** no data
orientRigidity 10.0000
massChol 90.0000
massAmine ** no data
=======================================
--- /trunk/quickTests/bilayer/latDiff-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/latDiff-0.dat Wed Dec 21 03:02:00 2011
@@ -1,5 +1,5 @@
0.00000 0.000
- 0.00010 163.040
- 0.00020 288.605
- 0.00030 387.040
- 0.00040 451.495
+ 0.00010 143.073
+ 0.00020 250.817
+ 0.00030 334.264
+ 0.00040 371.593
=======================================
--- /trunk/quickTests/bilayer/lpp-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/lpp-0.dat Wed Dec 21 03:02:00 2011
@@ -1,70 +1,70 @@
- -3.218 -807.727
- -3.124 -648.937
- -3.031 640.759
- -2.938 -670.600
- -2.845 -235.690
- -2.751 -953.282
- -2.658 -752.026
- -2.565 448.856
- -2.472 386.831
- -2.378 185.314
- -2.285 -716.845
- -2.192 -442.453
- -2.099 -225.952
- -2.005 382.227
- -1.912 -447.128
- -1.819 -208.778
- -1.725 -989.498
- -1.632 -1120.422
- -1.539 -749.731
- -1.446 -636.007
- -1.352 -269.997
- -1.259 -490.772
- -1.166 -58.763
- -1.073 233.304
- -0.979 -229.300
- -0.886 -437.615
- -0.793 -274.155
- -0.700 -371.585
- -0.606 -117.008
- -0.513 104.569
- -0.420 -324.143
- -0.326 76.529
- -0.233 -209.428
- -0.140 245.625
- -0.047 195.139
- 0.047 503.507
- 0.140 127.663
- 0.233 86.623
- 0.326 188.477
- 0.420 -45.856
- 0.513 -206.008
- 0.606 -186.146
- 0.700 -384.685
- 0.793 -523.844
- 0.886 -1081.453
- 0.979 -473.038
- 1.073 -170.036
- 1.166 -423.593
- 1.259 28.001
- 1.352 -358.489
- 1.446 -1177.895
- 1.539 -1122.032
- 1.632 -106.436
- 1.725 -16.616
- 1.819 -709.915
- 1.912 -811.710
- 2.005 -613.404
- 2.099 -73.589
- 2.192 -683.989
- 2.285 744.805
- 2.378 946.509
- 2.472 738.861
- 2.565 107.751
- 2.658 -658.759
- 2.751 -577.127
- 2.845 -259.149
- 2.938 496.278
- 3.031 27.303
- 3.124 259.742
- 3.218 -98.483
+ -3.216 267.923
+ -3.123 -130.636
+ -3.030 247.403
+ -2.936 22.447
+ -2.843 216.427
+ -2.750 110.259
+ -2.657 133.561
+ -2.564 -179.867
+ -2.470 1181.736
+ -2.377 1543.583
+ -2.284 980.814
+ -2.191 -104.216
+ -2.097 114.815
+ -2.004 -488.238
+ -1.911 30.875
+ -1.818 -465.819
+ -1.725 -1503.324
+ -1.631 -1432.871
+ -1.538 -1094.190
+ -1.445 -531.284
+ -1.352 -616.438
+ -1.258 -610.354
+ -1.165 -601.766
+ -1.072 -268.493
+ -0.979 -417.783
+ -0.886 -843.559
+ -0.792 -693.571
+ -0.699 -569.168
+ -0.606 -166.706
+ -0.513 141.938
+ -0.419 167.158
+ -0.326 161.686
+ -0.233 141.088
+ -0.140 378.790
+ -0.047 300.879
+ 0.047 437.936
+ 0.140 484.524
+ 0.233 31.208
+ 0.326 172.390
+ 0.419 193.515
+ 0.513 211.939
+ 0.606 144.781
+ 0.699 220.479
+ 0.792 -577.158
+ 0.886 -950.058
+ 0.979 -1028.447
+ 1.072 -220.189
+ 1.165 -258.919
+ 1.258 -403.190
+ 1.352 -749.596
+ 1.445 -918.777
+ 1.538 -1283.363
+ 1.631 -839.457
+ 1.725 -461.139
+ 1.818 -781.461
+ 1.911 -201.493
+ 2.004 -115.616
+ 2.097 -56.311
+ 2.191 -257.910
+ 2.284 354.742
+ 2.377 152.180
+ 2.470 690.879
+ 2.564 868.929
+ 2.657 988.416
+ 2.750 214.923
+ 2.843 -485.966
+ 2.936 382.033
+ 3.030 409.130
+ 3.123 -63.484
+ 3.216 368.284
=======================================
--- /trunk/quickTests/bilayer/lppMoments.log Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/lppMoments.log Wed Dec 21 03:02:00 2011
@@ -4,3 +4,9 @@
Monolayer torque tension tau = P1 = -31.86 kB * T_room / nm - for DOPC
this should range from -0.09 to -2.39 kBT/nm
Monolayer spontaneous curvature c0 = P1 / k = -3.39 / nm (assuming k =
3.80e-20 J)
Monolayer Gaussian curvature kG=2*xi*P1-P2=-2.76 kBT; should be -9.39 kBT
< kG < 0 (assuming xi = 1.00 nm)
+Monolayer torque tension tau = P1 = 86.51 kB * T_room / nm - for DOPC
this should range from -0.09 to -2.39 kBT/nm
+Monolayer spontaneous curvature c0 = P1 / k = 9.21 / nm (assuming k =
3.80e-20 J)
+Monolayer Gaussian curvature kG=2*xi*P1-P2=-167.35 kBT; should be -9.39
kBT < kG < 0 (assuming xi = 1.00 nm)
+Monolayer torque tension tau = P1 = -5.14 kB * T_room / nm - for DOPC this
should range from -0.09 to -2.39 kBT/nm
+Monolayer spontaneous curvature c0 = P1 / k = -0.55 / nm (assuming k =
3.80e-20 J)
+Monolayer Gaussian curvature kG=2*xi*P1-P2=-29.34 kBT; should be -9.39 kBT
< kG < 0 (assuming xi = 1.00 nm)
=======================================
--- /trunk/quickTests/bilayer/screenOutput.txt Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/screenOutput.txt Wed Dec 21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

Parameters from input file "brahms.md":
@@ -48,7 +49,7 @@
centerInputStruct 1
reCenterBilayer 0 ** missing data
zConstraint ** no data
-insertSolute ** no data
+zReplicas ** no data
----
Parameters from input file "lipid.ff":
excludeBondedNebrs 1
@@ -77,10 +78,11 @@
estDipole -2.00000
springRigidity 1210.00
scaleRefSpringLength 0.900000
-angleRigidity 30.0000
refAngle_CholPhosGly 120.000
refAngle_PhosGlyEst 120.000
refAngle_cisUnsat 120.000
+angleRigidity 30.0000
+refAngle_orient ** no data
orientRigidity 10.0000
massChol 90.0000
massAmine ** no data
@@ -103,10 +105,11 @@
----

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

-*** The following properties will be measured on-the-fly (as requested via
input file "analysis.parameters"): ***
+*** The following properties will be measured on-the-fly (as requested via
input file "brahms.an"): ***
- Electron densities. Averaged profiles will be written to a
file "edp-XX.dat" every 0.0 ns.
- Electrostatic potentials. Averaged profiles will be written to a
file "epp-XX.dat" every 0.0 ns.
- Lateral pressure. An averaged profile will be written to a
file "lpp-XX.dat" every 0.0 ns.
@@ -115,19 +118,18 @@

Generating bilayer structure from scratch...
Structure built: 1014 waters, 32 cholines, 0 amines, 32 phosphates, 32
glycerols, 64 esters and 320 hydrocarbons
-#pointMasses: 384 #symmetricBodies: 1110 #nonSymmBodies: 1014
>>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
Lipid ditribution: 16 molecules in the 'lower' monolayer + 16 molecules in
the 'upper' monolayer.
Water distribution: 507 molecules in the 'lower' region + 507 molecules in
the 'upper' region.

step time/ns E/(kJ/mol) U/(kJ/mol) P/atm T_lip/C T_H2O/C
A_lip/(A^2) V_lip/(nm^3) ST/(dyn/cm) dipHG/D tiltHG/deg
- 100 0.001 -7.606 -13.79 10572.0 63.9 56.9
76.8634 1.5039 -788.9 9.8340 41.5136
- 200 0.002 -19.194 -24.87 337.4 32.0 30.7
77.5199 1.5428 253.2 16.4284 10.2713
- 300 0.003 -20.174 -25.83 -289.2 30.6 30.0
77.4540 1.5429 76.1 17.0527 1.6538
- 400 0.004 -20.522 -26.18 -518.8 30.5 30.1
77.2088 1.5328 58.4 17.0521 1.0916
- 500 0.005 -20.693 -26.35 -496.6 30.3 30.1
76.9228 1.5206 37.8 17.1923 -1.4076
- 600 0.006 -20.798 -26.45 -596.3 30.0 30.0
76.6720 1.5094 57.1 17.3163 -2.4341
- 700 0.007 -20.742 -26.40 -607.2 30.3 29.9
76.3374 1.4949 93.2 17.3717 -3.2136
- 800 0.008 -20.939 -26.59 -477.3 29.9 30.1
76.0481 1.4826 81.9 17.1867 -1.6601
- 900 0.009 -20.935 -26.59 -496.9 30.3 30.0
75.7856 1.4721 50.3 17.3732 -0.8780
- 1000 0.010 -21.070 -26.72 -493.1 29.9 30.0
75.5335 1.4614 64.2 17.4497 -2.3990
+ 100 0.001 -5.465 -11.63 10666.2 63.9 55.2
76.9065 1.5054 -842.8 9.8620 42.6332
+ 200 0.002 -16.626 -22.29 372.3 32.0 30.5
77.6102 1.5453 211.1 16.9777 9.6768
+ 300 0.003 -17.497 -23.16 -130.8 30.6 30.1
77.6056 1.5479 47.5 17.4866 0.9252
+ 400 0.004 -17.600 -23.25 -436.8 30.6 29.7
77.4352 1.5407 22.4 17.8745 -3.8302
+ 500 0.005 -17.522 -23.18 -564.4 30.3 29.9
77.1816 1.5290 40.0 17.9430 -3.6026
+ 600 0.006 -17.658 -23.31 -546.8 30.4 30.0
76.8908 1.5160 22.8 17.5018 -5.1672
+ 700 0.007 -17.694 -23.35 -672.9 30.5 30.0
76.5802 1.5024 100.1 17.7628 -6.4954
+ 800 0.008 -17.962 -23.61 -524.3 29.8 30.0
76.2809 1.4891 24.7 17.6810 -7.3043
+ 900 0.009 -17.856 -23.51 -450.9 30.5 30.0
76.0406 1.4780 -11.8 17.8606 -6.7435
+ 1000 0.010 -17.884 -23.54 -486.1 30.2 29.9
75.8148 1.4678 57.0 17.6060 -8.3154
=======================================
--- /trunk/quickTests/bilayer/summary.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/summary.dat Wed Dec 21 03:02:00 2011
@@ -8,3 +8,13 @@
800 0.008 -20.939 0.059 -26.59 0.06 -477.3 109 29.9 1.3 30.1
0.7 76.0481 0.0778 1.4826 0.003 81.9 110 17.1867 0.2262 -1.6601 0.7555
900 0.009 -20.935 0.069 -26.59 0.07 -496.9 130 30.3 1.4 30.0
0.8 75.7856 0.0775 1.4721 0.003 50.3 65 17.3732 0.1144 -0.8780 0.4203
1000 0.010 -21.070 0.065 -26.72 0.07 -493.1 114 29.9 1.0 30.0
0.9 75.5335 0.0716 1.4614 0.003 64.2 72 17.4497 0.1744 -2.3990 0.4522
+ 100 0.001 -5.465 15.292 -11.63 14.75 10666.2 18802 63.9
38.9 55.2 46.4 76.9065 1.1160 1.5054 0.051 -842.8 3698 9.8620 3.8759
42.6332 21.9349
+ 200 0.002 -16.626 0.468 -22.29 0.46 372.3 222 32.0 1.1 30.5
1.0 77.6102 0.0280 1.5453 0.003 211.1 73 16.9777 0.4241 9.6768 3.6200
+ 300 0.003 -17.497 0.109 -23.16 0.11 -130.8 185 30.6 0.7 30.1
1.0 77.6056 0.0261 1.5479 0.001 47.5 61 17.4866 0.3452 0.9252 1.1704
+ 400 0.004 -17.600 0.057 -23.25 0.06 -436.8 104 30.6 1.1 29.7
0.8 77.4352 0.0633 1.5407 0.003 22.4 64 17.8745 0.0874 -3.8302 0.5157
+ 500 0.005 -17.522 0.068 -23.18 0.07 -564.4 140 30.3 1.0 29.9
1.0 77.1816 0.0886 1.5290 0.004 40.0 60 17.9430 0.1515 -3.6026 0.5040
+ 600 0.006 -17.658 0.085 -23.31 0.09 -546.8 114 30.4 1.0 30.0
0.8 76.8908 0.0768 1.5160 0.003 22.8 67 17.5018 0.1125 -5.1672 0.4496
+ 700 0.007 -17.694 0.116 -23.35 0.12 -672.9 87 30.5 1.3 30.0
0.8 76.5802 0.1075 1.5024 0.004 100.1 60 17.7628 0.1673 -6.4954 0.6187
+ 800 0.008 -17.962 0.066 -23.61 0.07 -524.3 109 29.8 1.1 30.0
0.7 76.2809 0.0744 1.4891 0.003 24.7 55 17.6810 0.1486 -7.3043 0.4646
+ 900 0.009 -17.856 0.054 -23.51 0.06 -450.9 125 30.5 1.3 30.0
0.8 76.0406 0.0573 1.4780 0.003 -11.8 62 17.8606 0.3380 -6.7435 0.7061
+ 1000 0.010 -17.884 0.055 -23.54 0.06 -486.1 113 30.2 0.9 29.9
0.7 75.8148 0.0704 1.4678 0.003 57.0 71 17.6060 0.1501 -8.3154 0.3576
=======================================
--- /trunk/quickTests/bilayer/surfaceTensionPerMonolayer.log Tue Jan 18
06:19:42 2011
+++ /trunk/quickTests/bilayer/surfaceTensionPerMonolayer.log Wed Dec 21
03:02:00 2011
@@ -4,3 +4,9 @@
Surface tension of "left" monolayer from integrating lpp: gammaLeft =
89.672398 dyn/cm
Surface tension of "right" monolayer from integrating lpp: gammaRight =
61.491583 dyn/cm

+Surface tension of "left" monolayer from integrating lpp: gammaLeft =
16.153482 dyn/cm
+Surface tension of "right" monolayer from integrating lpp: gammaRight =
37.791728 dyn/cm
+
+Surface tension of "left" monolayer from integrating lpp: gammaLeft =
43.230824 dyn/cm
+Surface tension of "right" monolayer from integrating lpp: gammaRight =
31.417834 dyn/cm
+
=======================================
--- /trunk/quickTests/bilayer/tailOrderParameters.dat Tue Jan 18 06:19:42
2011
+++ /trunk/quickTests/bilayer/tailOrderParameters.dat Wed Dec 21 03:02:00
2011
@@ -8,3 +8,13 @@
0.1484 0.3417 0.3046 0.1687 0.240853
0.1951 0.3268 0.2632 0.1273 0.228108
0.1821 0.3162 0.2787 0.0859 0.215729
+ 0.4808 0.4535 0.6726 0.3138 0.480167
+ 0.3919 0.2631 0.5134 0.0976 0.316530
+ 0.3260 0.2569 0.4677 0.1688 0.304840
+ 0.3164 0.2509 0.4302 0.2033 0.300214
+ 0.2941 0.2253 0.3493 0.2152 0.270965
+ 0.2304 0.2204 0.3437 0.2303 0.256188
+ 0.2357 0.2648 0.2356 0.1753 0.227860
+ 0.2216 0.2674 0.2519 0.1580 0.224709
+ 0.2693 0.2287 0.2301 0.1712 0.224831
+ 0.2074 0.2454 0.2486 0.1948 0.224021
=======================================
--- /trunk/quickTests/bilayer/topology.log Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/topology.log Wed Dec 21 03:02:00 2011
@@ -156,3 +156,161 @@
Density* = 0.38
Dipole* = 1.76

+item 1: sig[ 0 ][ 0 ] = 0.3000, sigSquared[ 0 ][ 0 ] = 0.0900, eps[ 0
][ 0 ] = 1.0000
+item 1: productElectroMoments[ 0 ][ 0 ] = 0.0023,
+item 2: sig[ 0 ][ 1 ] = 0.4100, sigSquared[ 0 ][ 1 ] = 0.1681, eps[ 0
][ 1 ] = 2.4495
+item 2: productElectroMoments[ 0 ][ 1 ] = 0.0335,
+item 3: sig[ 0 ][ 2 ] = 0.4100, sigSquared[ 0 ][ 2 ] = 0.1681, eps[ 0
][ 2 ] = 2.4495
+item 3: productElectroMoments[ 0 ][ 2 ] = -0.0335,
+item 4: sig[ 0 ][ 3 ] = 0.3800, sigSquared[ 0 ][ 3 ] = 0.1444, eps[ 0
][ 3 ] = 2.0000
+item 4: productElectroMoments[ 0 ][ 3 ] = 0.0015,
+item 5: sig[ 0 ][ 4 ] = 0.3800, sigSquared[ 0 ][ 4 ] = 0.1444, eps[ 0
][ 4 ] = 2.0000
+item 5: productElectroMoments[ 0 ][ 4 ] = -0.0020,
+item 6: sig[ 0 ][ 5 ] = 0.3750, sigSquared[ 0 ][ 5 ] = 0.1406, eps[ 0
][ 5 ] = 1.8439
+item 6: productElectroMoments[ 0 ][ 5 ] = 0.0000,
+item 7: sig[ 0 ][ 6 ] = 0.1500, sigSquared[ 0 ][ 6 ] = 0.0225, eps[ 0
][ 6 ] = 0.0000
+item 7: productElectroMoments[ 0 ][ 6 ] = 0.0335,
+item 8: sig[ 1 ][ 0 ] = 0.4100, sigSquared[ 1 ][ 0 ] = 0.1681, eps[ 1
][ 0 ] = 2.4495
+item 8: productElectroMoments[ 1 ][ 0 ] = 0.0335,
+item 9: sig[ 1 ][ 1 ] = 0.5200, sigSquared[ 1 ][ 1 ] = 0.2704, eps[ 1
][ 1 ] = 6.0000
+item 9: productElectroMoments[ 1 ][ 1 ] = 0.4900,
+item 10: sig[ 1 ][ 2 ] = 0.5200, sigSquared[ 1 ][ 2 ] = 0.2704, eps[ 1
][ 2 ] = 6.0000
+item 10: productElectroMoments[ 1 ][ 2 ] = -0.4900,
+item 11: sig[ 1 ][ 3 ] = 0.4900, sigSquared[ 1 ][ 3 ] = 0.2401, eps[ 1
][ 3 ] = 4.8990
+item 11: productElectroMoments[ 1 ][ 3 ] = 0.0219,
+item 12: sig[ 1 ][ 4 ] = 0.4900, sigSquared[ 1 ][ 4 ] = 0.2401, eps[ 1
][ 4 ] = 4.8990
+item 12: productElectroMoments[ 1 ][ 4 ] = -0.0291,
+item 13: sig[ 1 ][ 5 ] = 0.4850, sigSquared[ 1 ][ 5 ] = 0.2352, eps[ 1
][ 5 ] = 4.5166
+item 13: productElectroMoments[ 1 ][ 5 ] = 0.0000,
+item 14: sig[ 1 ][ 6 ] = 0.2600, sigSquared[ 1 ][ 6 ] = 0.0676, eps[ 1
][ 6 ] = 0.0000
+item 14: productElectroMoments[ 1 ][ 6 ] = 0.4900,
+item 15: sig[ 2 ][ 0 ] = 0.4100, sigSquared[ 2 ][ 0 ] = 0.1681, eps[ 2
][ 0 ] = 2.4495
+item 15: productElectroMoments[ 2 ][ 0 ] = -0.0335,
+item 16: sig[ 2 ][ 1 ] = 0.5200, sigSquared[ 2 ][ 1 ] = 0.2704, eps[ 2
][ 1 ] = 6.0000
+item 16: productElectroMoments[ 2 ][ 1 ] = -0.4900,
+item 17: sig[ 2 ][ 2 ] = 0.5200, sigSquared[ 2 ][ 2 ] = 0.2704, eps[ 2
][ 2 ] = 6.0000
+item 17: productElectroMoments[ 2 ][ 2 ] = 0.4900,
+item 18: sig[ 2 ][ 3 ] = 0.4900, sigSquared[ 2 ][ 3 ] = 0.2401, eps[ 2
][ 3 ] = 4.8990
+item 18: productElectroMoments[ 2 ][ 3 ] = -0.0219,
+item 19: sig[ 2 ][ 4 ] = 0.4900, sigSquared[ 2 ][ 4 ] = 0.2401, eps[ 2
][ 4 ] = 4.8990
+item 19: productElectroMoments[ 2 ][ 4 ] = 0.0291,
+item 20: sig[ 2 ][ 5 ] = 0.4850, sigSquared[ 2 ][ 5 ] = 0.2352, eps[ 2
][ 5 ] = 4.5166
+item 20: productElectroMoments[ 2 ][ 5 ] = -0.0000,
+item 21: sig[ 2 ][ 6 ] = 0.2600, sigSquared[ 2 ][ 6 ] = 0.0676, eps[ 2
][ 6 ] = 0.0000
+item 21: productElectroMoments[ 2 ][ 6 ] = -0.4900,
+item 22: sig[ 3 ][ 0 ] = 0.3800, sigSquared[ 3 ][ 0 ] = 0.1444, eps[ 3
][ 0 ] = 2.0000
+item 22: productElectroMoments[ 3 ][ 0 ] = 0.0015,
+item 23: sig[ 3 ][ 1 ] = 0.4900, sigSquared[ 3 ][ 1 ] = 0.2401, eps[ 3
][ 1 ] = 4.8990
+item 23: productElectroMoments[ 3 ][ 1 ] = 0.0219,
+item 24: sig[ 3 ][ 2 ] = 0.4900, sigSquared[ 3 ][ 2 ] = 0.2401, eps[ 3
][ 2 ] = 4.8990
+item 24: productElectroMoments[ 3 ][ 2 ] = -0.0219,
+item 25: sig[ 3 ][ 3 ] = 0.4600, sigSquared[ 3 ][ 3 ] = 0.2116, eps[ 3
][ 3 ] = 4.0000
+item 25: productElectroMoments[ 3 ][ 3 ] = 0.0010,
+item 26: sig[ 3 ][ 4 ] = 0.4600, sigSquared[ 3 ][ 4 ] = 0.2116, eps[ 3
][ 4 ] = 4.0000
+item 26: productElectroMoments[ 3 ][ 4 ] = -0.0013,
+item 27: sig[ 3 ][ 5 ] = 0.4550, sigSquared[ 3 ][ 5 ] = 0.2070, eps[ 3
][ 5 ] = 3.6878
+item 27: productElectroMoments[ 3 ][ 5 ] = 0.0000,
+item 28: sig[ 3 ][ 6 ] = 0.2300, sigSquared[ 3 ][ 6 ] = 0.0529, eps[ 3
][ 6 ] = 0.0000
+item 28: productElectroMoments[ 3 ][ 6 ] = 0.0219,
+item 29: sig[ 4 ][ 0 ] = 0.3800, sigSquared[ 4 ][ 0 ] = 0.1444, eps[ 4
][ 0 ] = 2.0000
+item 29: productElectroMoments[ 4 ][ 0 ] = -0.0020,
+item 30: sig[ 4 ][ 1 ] = 0.4900, sigSquared[ 4 ][ 1 ] = 0.2401, eps[ 4
][ 1 ] = 4.8990
+item 30: productElectroMoments[ 4 ][ 1 ] = -0.0291,
+item 31: sig[ 4 ][ 2 ] = 0.4900, sigSquared[ 4 ][ 2 ] = 0.2401, eps[ 4
][ 2 ] = 4.8990
+item 31: productElectroMoments[ 4 ][ 2 ] = 0.0291,
+item 32: sig[ 4 ][ 3 ] = 0.4600, sigSquared[ 4 ][ 3 ] = 0.2116, eps[ 4
][ 3 ] = 4.0000
+item 32: productElectroMoments[ 4 ][ 3 ] = -0.0013,
+item 33: sig[ 4 ][ 4 ] = 0.4600, sigSquared[ 4 ][ 4 ] = 0.2116, eps[ 4
][ 4 ] = 4.0000
+item 33: productElectroMoments[ 4 ][ 4 ] = 0.0017,
+item 34: sig[ 4 ][ 5 ] = 0.4550, sigSquared[ 4 ][ 5 ] = 0.2070, eps[ 4
][ 5 ] = 3.6878
+item 34: productElectroMoments[ 4 ][ 5 ] = -0.0000,
+item 35: sig[ 4 ][ 6 ] = 0.2300, sigSquared[ 4 ][ 6 ] = 0.0529, eps[ 4
][ 6 ] = 0.0000
+item 35: productElectroMoments[ 4 ][ 6 ] = -0.0291,
+item 36: sig[ 5 ][ 0 ] = 0.3750, sigSquared[ 5 ][ 0 ] = 0.1406, eps[ 5
][ 0 ] = 1.8439
+item 36: productElectroMoments[ 5 ][ 0 ] = 0.0000,
+item 37: sig[ 5 ][ 1 ] = 0.4850, sigSquared[ 5 ][ 1 ] = 0.2352, eps[ 5
][ 1 ] = 4.5166
+item 37: productElectroMoments[ 5 ][ 1 ] = 0.0000,
+item 38: sig[ 5 ][ 2 ] = 0.4850, sigSquared[ 5 ][ 2 ] = 0.2352, eps[ 5
][ 2 ] = 4.5166
+item 38: productElectroMoments[ 5 ][ 2 ] = -0.0000,
+item 39: sig[ 5 ][ 3 ] = 0.4550, sigSquared[ 5 ][ 3 ] = 0.2070, eps[ 5
][ 3 ] = 3.6878
+item 39: productElectroMoments[ 5 ][ 3 ] = 0.0000,
+item 40: sig[ 5 ][ 4 ] = 0.4550, sigSquared[ 5 ][ 4 ] = 0.2070, eps[ 5
][ 4 ] = 3.6878
+item 40: productElectroMoments[ 5 ][ 4 ] = -0.0000,
+item 41: sig[ 5 ][ 5 ] = 0.4500, sigSquared[ 5 ][ 5 ] = 0.2025, eps[ 5
][ 5 ] = 3.4000
+item 41: productElectroMoments[ 5 ][ 5 ] = 0.0000,
+item 42: sig[ 5 ][ 6 ] = 0.2250, sigSquared[ 5 ][ 6 ] = 0.0506, eps[ 5
][ 6 ] = 0.0000
+item 42: productElectroMoments[ 5 ][ 6 ] = 0.0000,
+item 43: sig[ 6 ][ 0 ] = 0.1500, sigSquared[ 6 ][ 0 ] = 0.0225, eps[ 6
][ 0 ] = 0.0000
+item 43: productElectroMoments[ 6 ][ 0 ] = 0.0335,
+item 44: sig[ 6 ][ 1 ] = 0.2600, sigSquared[ 6 ][ 1 ] = 0.0676, eps[ 6
][ 1 ] = 0.0000
+item 44: productElectroMoments[ 6 ][ 1 ] = 0.4900,
+item 45: sig[ 6 ][ 2 ] = 0.2600, sigSquared[ 6 ][ 2 ] = 0.0676, eps[ 6
][ 2 ] = 0.0000
+item 45: productElectroMoments[ 6 ][ 2 ] = -0.4900,
+item 46: sig[ 6 ][ 3 ] = 0.2300, sigSquared[ 6 ][ 3 ] = 0.0529, eps[ 6
][ 3 ] = 0.0000
+item 46: productElectroMoments[ 6 ][ 3 ] = 0.0219,
+item 47: sig[ 6 ][ 4 ] = 0.2300, sigSquared[ 6 ][ 4 ] = 0.0529, eps[ 6
][ 4 ] = 0.0000
+item 47: productElectroMoments[ 6 ][ 4 ] = -0.0291,
+item 48: sig[ 6 ][ 5 ] = 0.2250, sigSquared[ 6 ][ 5 ] = 0.0506, eps[ 6
][ 5 ] = 0.0000
+item 48: productElectroMoments[ 6 ][ 5 ] = 0.0000,
+item 49: sig[ 6 ][ 6 ] = 0.0000, sigSquared[ 6 ][ 6 ] = 0.0000, eps[ 6
][ 6 ] = 0.0000
+item 49: productElectroMoments[ 6 ][ 6 ] = 0.4900,
+mass[ WATER_TYPE ] = 40 u
+inertia[ WATER_TYPE ] = 1.0000 u * nm^2
+inertia[ GLYCEROL_TYPE ] = 10.0000 u * nm^2
+inertia[ ESTER_TYPE ] = 10.0000 u * nm^2
+energy parameter 1: eps[ 0 ][ 0 ] = 1.9500 kJ/mol
+energy parameter 1: eps[ 0 ][ 1 ] = 2.4495 kJ/mol
+energy parameter 1: eps[ 0 ][ 2 ] = 4.4091 kJ/mol
+energy parameter 1: eps[ 0 ][ 3 ] = 2.4000 kJ/mol
+energy parameter 1: eps[ 0 ][ 4 ] = 3.0000 kJ/mol
+energy parameter 1: eps[ 0 ][ 5 ] = 1.8439 kJ/mol
+energy parameter 1: eps[ 0 ][ 6 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 1 ][ 0 ] = 2.4495 kJ/mol
+energy parameter 1: eps[ 1 ][ 1 ] = 6.0000 kJ/mol
+energy parameter 1: eps[ 1 ][ 2 ] = 6.0000 kJ/mol
+energy parameter 1: eps[ 1 ][ 3 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 1 ][ 4 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 1 ][ 5 ] = 4.5166 kJ/mol
+energy parameter 1: eps[ 1 ][ 6 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 2 ][ 0 ] = 4.4091 kJ/mol
+energy parameter 1: eps[ 2 ][ 1 ] = 6.0000 kJ/mol
+energy parameter 1: eps[ 2 ][ 2 ] = 6.0000 kJ/mol
+energy parameter 1: eps[ 2 ][ 3 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 2 ][ 4 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 2 ][ 5 ] = 4.5166 kJ/mol
+energy parameter 1: eps[ 2 ][ 6 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 3 ][ 0 ] = 2.4000 kJ/mol
+energy parameter 1: eps[ 3 ][ 1 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 3 ][ 2 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 3 ][ 3 ] = 4.0000 kJ/mol
+energy parameter 1: eps[ 3 ][ 4 ] = 4.0000 kJ/mol
+energy parameter 1: eps[ 3 ][ 5 ] = 3.6878 kJ/mol
+energy parameter 1: eps[ 3 ][ 6 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 4 ][ 0 ] = 3.0000 kJ/mol
+energy parameter 1: eps[ 4 ][ 1 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 4 ][ 2 ] = 4.8990 kJ/mol
+energy parameter 1: eps[ 4 ][ 3 ] = 4.0000 kJ/mol
+energy parameter 1: eps[ 4 ][ 4 ] = 4.0000 kJ/mol
+energy parameter 1: eps[ 4 ][ 5 ] = 3.6878 kJ/mol
+energy parameter 1: eps[ 4 ][ 6 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 5 ][ 0 ] = 1.8439 kJ/mol
+energy parameter 1: eps[ 5 ][ 1 ] = 4.5166 kJ/mol
+energy parameter 1: eps[ 5 ][ 2 ] = 4.5166 kJ/mol
+energy parameter 1: eps[ 5 ][ 3 ] = 3.6878 kJ/mol
+energy parameter 1: eps[ 5 ][ 4 ] = 3.6878 kJ/mol
+energy parameter 1: eps[ 5 ][ 5 ] = 3.4000 kJ/mol
+energy parameter 1: eps[ 5 ][ 6 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 0 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 1 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 2 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 3 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 4 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 5 ] = 0.0000 kJ/mol
+energy parameter 1: eps[ 6 ][ 6 ] = 0.0000 kJ/mol
+
+Reduced values for water (Stockmayer fluid):
+Temperature* = 0.66
+Density* = 0.38
+Dipole* = 1.76
+TimeStep* = 0.0074
+
=======================================
--- /trunk/quickTests/bilayer/trajectory.pdb Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/trajectory.pdb Wed Dec 21 03:02:00 2011
@@ -2606,5216 +2606,5216 @@
ATOM 2604 HW WAT 1494 15.873 15.926 -20.534
ENDMDL
MODEL
-CRYST1 35.058 35.058 64.209 90.00 90.00 90.00 P 1 1 1 1
-ATOM 1 NC3 UNK 1 -15.279 -11.910 15.116
-ATOM 2 PO4 UNK 2 -11.121 -14.031 18.463
-ATOM 3 C UNK 3 -10.900 -16.396 14.474
-ATOM 4 O UNK 3 -10.350 -16.756 14.716
-ATOM 5 O UNK 4 -14.493 -16.912 13.736
-ATOM 6 C UNK 4 -14.038 -17.444 13.750
-ATOM 7 CH2 UNK 5 -15.582 -16.391 10.480
-ATOM 8 CH2 UNK 6 -14.369 -14.821 7.697
-ATOM 9 CH2 UNK 7 -16.093 -13.171 5.476
-ATOM 10 CH2 UNK 8 -16.591 -14.217 2.726
-ATOM 11 CH3 UNK 9 -15.033 -13.500 -1.546
-ATOM 12 O UNK 10 -11.073 -14.864 11.694
-ATOM 13 C UNK 10 -11.351 -14.258 11.481
-ATOM 14 CH2 UNK 11 -11.967 -11.475 10.265
-ATOM 15 CH2 UNK 12 -9.950 -9.441 7.533
-ATOM 16 CH2 UNK 13 -11.935 -9.927 4.750
-ATOM 17 CH2 UNK 14 -12.147 -13.045 3.007
-ATOM 18 CH3 UNK 15 -11.773 -15.682 3.836
-ATOM 19 NC3 UNK 16 -11.175 -12.072 -19.859
-ATOM 20 PO4 UNK 17 -10.501 -16.404 -20.185
-ATOM 21 C UNK 18 -11.736 -16.667 -16.762
-ATOM 22 O UNK 18 -11.275 -16.559 -16.246
-ATOM 23 O UNK 19 -9.833 -16.313 -12.994
-ATOM 24 C UNK 19 -9.833 -15.647 -12.777
-ATOM 25 CH2 UNK 20 -10.533 -13.625 -10.155
-ATOM 26 CH2 UNK 21 -8.647 -12.467 -7.460
-ATOM 27 CH2 UNK 22 -9.504 -13.471 -5.183
-ATOM 28 CH2 UNK 23 -9.212 -15.743 -3.144
-ATOM 29 CH3 UNK 24 -11.066 -17.557 -0.649
-ATOM 30 O UNK 25 -13.694 -12.402 -15.215
-ATOM 31 C UNK 25 -13.192 -12.220 -14.762
-ATOM 32 CH2 UNK 26 -12.812 -9.950 -11.992
-ATOM 33 CH2 UNK 27 -13.688 -11.034 -7.660
-ATOM 34 CH2 UNK 28 -12.219 -10.200 -3.576
-ATOM 35 CH2 UNK 29 -10.991 -10.054 -0.590
-ATOM 36 CH3 UNK 30 -7.912 -8.783 1.996
-ATOM 37 NC3 UNK 31 -5.538 -13.621 17.377
-ATOM 38 PO4 UNK 32 -5.039 -8.207 16.646
-ATOM 39 C UNK 33 -3.179 -10.403 13.957
-ATOM 40 O UNK 33 -3.415 -10.645 13.344
-ATOM 41 O UNK 34 -6.490 -12.232 12.479
-ATOM 42 C UNK 34 -6.542 -12.867 12.188
-ATOM 43 CH2 UNK 35 -6.752 -16.324 11.950
-ATOM 44 CH2 UNK 36 -4.329 -17.853 9.799
-ATOM 45 CH2 UNK 37 -4.225 -14.116 8.018
-ATOM 46 CH2 UNK 38 -7.027 -12.793 5.104
-ATOM 47 CH3 UNK 39 -7.570 -14.598 1.180
-ATOM 48 O UNK 40 -2.335 -14.825 13.682
-ATOM 49 C UNK 40 -1.849 -15.234 13.388
-ATOM 50 CH2 UNK 41 -0.036 -18.278 11.906
-ATOM 51 CH2 UNK 42 1.561 -17.567 7.921
-ATOM 52 CH2 UNK 43 -0.950 -16.789 5.057
-ATOM 53 CH2 UNK 44 -2.191 -14.728 2.950
-ATOM 54 CH3 UNK 45 -3.729 -11.451 1.634
-ATOM 55 NC3 UNK 46 -0.935 -13.155 -17.409
-ATOM 56 PO4 UNK 47 -3.246 -9.693 -16.202
-ATOM 57 C UNK 48 -6.872 -10.911 -17.505
-ATOM 58 O UNK 48 -6.706 -11.338 -18.035
-ATOM 59 O UNK 49 -6.864 -14.738 -17.052
-ATOM 60 C UNK 49 -6.600 -15.361 -16.873
-ATOM 61 CH2 UNK 50 -5.240 -16.553 -14.073
-ATOM 62 CH2 UNK 51 -5.596 -16.769 -9.975
-ATOM 63 CH2 UNK 52 -5.483 -15.898 -7.727
-ATOM 64 CH2 UNK 53 -4.490 -14.814 -4.802
-ATOM 65 CH3 UNK 54 -4.218 -15.098 -1.770
-ATOM 66 O UNK 55 -9.123 -11.054 -14.234
-ATOM 67 C UNK 55 -8.631 -10.793 -14.658
-ATOM 68 CH2 UNK 56 -6.582 -11.903 -12.694
-ATOM 69 CH2 UNK 57 -3.202 -12.469 -11.035
-ATOM 70 CH2 UNK 58 -2.003 -11.235 -7.031
-ATOM 71 CH2 UNK 59 -3.118 -10.607 -3.026
-ATOM 72 CH3 UNK 60 -6.677 -11.148 -2.290
-ATOM 73 NC3 UNK 61 4.800 -15.091 19.946
-ATOM 74 PO4 UNK 62 1.107 -12.256 19.381
-ATOM 75 C UNK 63 1.552 -13.446 15.981
-ATOM 76 O UNK 63 1.882 -12.832 16.050
-ATOM 77 O UNK 64 4.234 -15.265 14.512
-ATOM 78 C UNK 64 4.451 -15.786 14.099
-ATOM 79 CH2 UNK 65 5.858 -16.336 10.554
-ATOM 80 CH2 UNK 66 6.188 -16.208 7.060
-ATOM 81 CH2 UNK 67 3.762 -14.243 4.825
-ATOM 82 CH2 UNK 68 1.698 -12.599 5.798
-ATOM 83 CH3 UNK 69 0.831 -9.582 3.029
-ATOM 84 O UNK 70 5.065 -10.298 15.136
-ATOM 85 C UNK 70 5.698 -10.595 15.104
-ATOM 86 CH2 UNK 71 6.587 -9.910 11.855
-ATOM 87 CH2 UNK 72 6.049 -11.861 9.468
-ATOM 88 CH2 UNK 73 6.121 -10.158 6.393
-ATOM 89 CH2 UNK 74 6.074 -11.103 2.775
-ATOM 90 CH3 UNK 75 5.135 -12.960 0.035
-ATOM 91 NC3 UNK 76 4.727 -14.258 -20.293
-ATOM 92 PO4 UNK 77 6.650 -9.627 -19.634
-ATOM 93 C UNK 78 5.817 -9.062 -16.055
-ATOM 94 O UNK 78 5.790 -9.540 -15.544
-ATOM 95 O UNK 79 4.282 -12.468 -14.684
-ATOM 96 C UNK 79 3.656 -12.607 -14.403
-ATOM 97 CH2 UNK 80 1.042 -15.194 -12.007
-ATOM 98 CH2 UNK 81 -0.843 -17.830 -10.250
-ATOM 99 CH2 UNK 82 -0.506 -16.962 -7.076
-ATOM 100 CH2 UNK 83 1.234 -15.056 -4.212
-ATOM 101 CH3 UNK 84 0.389 -13.149 -0.985
-ATOM 102 O UNK 85 2.164 -7.491 -14.806
-ATOM 103 C UNK 85 1.774 -7.645 -15.366
-ATOM 104 CH2 UNK 86 0.634 -9.675 -12.211
-ATOM 105 CH2 UNK 87 2.127 -11.961 -9.308
-ATOM 106 CH2 UNK 88 3.551 -11.275 -5.684
-ATOM 107 CH2 UNK 89 4.257 -9.784 -3.425
-ATOM 108 CH3 UNK 90 5.632 -8.265 -0.934
-ATOM 109 NC3 UNK 91 11.668 -15.340 18.255
-ATOM 110 PO4 UNK 92 14.690 -11.611 17.396
-ATOM 111 C UNK 93 13.801 -9.103 14.371
-ATOM 112 O UNK 93 13.106 -9.122 14.451
-ATOM 113 O UNK 94 10.928 -10.565 14.535
-ATOM 114 C UNK 94 10.301 -10.629 14.229
-ATOM 115 CH2 UNK 95 9.148 -13.829 13.621
-ATOM 116 CH2 UNK 96 10.101 -16.415 11.538
-ATOM 117 CH2 UNK 97 10.396 -14.574 8.803
-ATOM 118 CH2 UNK 98 10.090 -13.184 4.800
-ATOM 119 CH3 UNK 99 10.557 -13.169 1.129
-ATOM 120 O UNK 100 14.171 -13.016 11.551
-ATOM 121 C UNK 100 14.501 -12.860 12.148
-ATOM 122 CH2 UNK 101 15.590 -13.702 9.515
-ATOM 123 CH2 UNK 102 16.316 -16.453 7.311
-ATOM 124 CH2 UNK 103 14.753 -14.655 5.117
-ATOM 125 CH2 UNK 104 14.825 -10.761 5.259
-ATOM 126 CH3 UNK 105 18.116 -7.349 5.263
-ATOM 127 NC3 UNK 106 9.347 -14.018 -14.233
-ATOM 128 PO4 UNK 107 14.420 -13.974 -16.307
-ATOM 129 C UNK 108 16.108 -11.851 -13.449
-ATOM 130 O UNK 108 15.985 -11.369 -12.957
-ATOM 131 O UNK 109 12.970 -13.199 -10.554
-ATOM 132 C UNK 109 12.906 -13.454 -9.905
-ATOM 133 CH2 UNK 110 10.190 -15.652 -8.157
-ATOM 134 CH2 UNK 111 7.238 -16.040 -7.093
-ATOM 135 CH2 UNK 112 7.955 -17.128 -3.571
-ATOM 136 CH2 UNK 113 8.877 -17.694 0.170
-ATOM 137 CH3 UNK 114 7.494 -17.003 2.745
-ATOM 138 O UNK 115 13.620 -9.373 -13.626
-ATOM 139 C UNK 115 13.124 -9.202 -14.089
-ATOM 140 CH2 UNK 116 9.720 -8.852 -13.115
-ATOM 141 CH2 UNK 117 7.006 -10.665 -10.257
-ATOM 142 CH2 UNK 118 8.323 -11.125 -7.936
-ATOM 143 CH2 UNK 119 8.940 -12.136 -4.156
-ATOM 144 CH3 UNK 120 13.041 -13.441 -3.873
-ATOM 145 NC3 UNK 121 21.311 -2.024 19.275
-ATOM 146 PO4 UNK 122 19.681 -6.891 18.146
-ATOM 147 C UNK 123 16.615 -3.169 17.352
-ATOM 148 O UNK 123 16.803 -3.347 16.702
-ATOM 149 O UNK 124 17.640 -0.364 16.903
-ATOM 150 C UNK 124 17.027 -0.067 16.741
-ATOM 151 CH2 UNK 125 17.673 1.036 12.597
-ATOM 152 CH2 UNK 126 20.650 0.233 9.689
-ATOM 153 CH2 UNK 127 19.847 -2.724 6.382
-ATOM 154 CH2 UNK 128 19.183 -3.272 2.180
-ATOM 155 CH3 UNK 129 19.963 -3.002 -1.039
-ATOM 156 O UNK 130 20.108 -2.762 13.819
-ATOM 157 C UNK 130 20.546 -2.312 14.128
-ATOM 158 CH2 UNK 131 23.796 -2.808 12.664
-ATOM 159 CH2 UNK 132 24.460 -4.315 9.224
-ATOM 160 CH2 UNK 133 24.367 -4.493 4.935
-ATOM 161 CH2 UNK 134 23.714 -5.112 1.542
-ATOM 162 CH3 UNK 135 23.879 -5.733 -2.056
-ATOM 163 NC3 UNK 136 -15.137 -2.976 -18.710
-ATOM 164 PO4 UNK 137 -12.262 -6.788 -17.299
-ATOM 165 C UNK 138 -13.290 -5.411 -14.099
-ATOM 166 O UNK 138 -13.415 -4.764 -13.862
-ATOM 167 O UNK 139 -16.570 -5.978 -11.950
-ATOM 168 C UNK 139 -17.035 -6.500 -11.991
-ATOM 169 CH2 UNK 140 -17.354 -8.270 -9.526
-ATOM 170 CH2 UNK 141 -17.950 -9.876 -6.793
-ATOM 171 CH2 UNK 142 -16.020 -7.442 -4.456
-ATOM 172 CH2 UNK 143 -15.588 -7.487 -0.982
-ATOM 173 CH3 UNK 144 -15.913 -9.711 1.229
-ATOM 174 O UNK 145 -14.765 -1.548 -13.223
-ATOM 175 C UNK 145 -15.391 -1.394 -13.495
-ATOM 176 CH2 UNK 146 -17.064 1.711 -13.087
-ATOM 177 CH2 UNK 147 -16.903 0.942 -9.319
-ATOM 178 CH2 UNK 148 -14.076 -1.707 -8.076
-ATOM 179 CH2 UNK 149 -10.989 -1.595 -5.110
-ATOM 180 CH3 UNK 150 -7.216 -2.430 -5.108
-ATOM 181 NC3 UNK 151 -9.966 -7.488 19.013
-ATOM 182 PO4 UNK 152 -8.469 -2.333 17.984
-ATOM 183 C UNK 153 -5.441 -3.456 15.188
-ATOM 184 O UNK 153 -4.798 -3.218 15.044
-ATOM 185 O UNK 154 -2.230 -4.833 12.717
-ATOM 186 C UNK 154 -2.130 -4.904 12.028
-ATOM 187 CH2 UNK 155 -2.443 -7.776 10.083
-ATOM 188 CH2 UNK 156 -2.393 -9.913 7.250
-ATOM 189 CH2 UNK 157 -4.402 -7.458 5.139
-ATOM 190 CH2 UNK 158 -5.640 -4.610 3.905
-ATOM 191 CH3 UNK 159 -7.268 -2.445 0.931
-ATOM 192 O UNK 160 -1.130 -4.253 17.458
-ATOM 193 C UNK 160 -1.035 -4.718 16.943
-ATOM 194 CH2 UNK 161 1.957 -6.427 15.770
-ATOM 195 CH2 UNK 162 1.480 -9.384 12.588
-ATOM 196 CH2 UNK 163 2.618 -8.722 9.405
-ATOM 197 CH2 UNK 164 2.111 -6.245 6.747
-ATOM 198 CH3 UNK 165 -0.475 -4.739 4.649
-ATOM 199 NC3 UNK 166 -6.291 -5.600 -18.116
-ATOM 200 PO4 UNK 167 -6.823 -0.312 -19.656
-ATOM 201 C UNK 168 -6.303 -1.264 -15.241
-ATOM 202 O UNK 168 -5.967 -1.800 -14.941
-ATOM 203 O UNK 169 -2.540 -2.297 -14.686
-ATOM 204 C UNK 169 -2.012 -2.756 -14.693
-ATOM 205 CH2 UNK 170 -2.420 -6.065 -13.194
-ATOM 206 CH2 UNK 171 -5.350 -7.429 -10.015
-ATOM 207 CH2 UNK 172 -5.441 -6.917 -5.456
-ATOM 208 CH2 UNK 173 -5.292 -6.237 -1.602
-ATOM 209 CH3 UNK 174 -2.686 -6.816 0.819
-ATOM 210 O UNK 175 -6.954 -2.811 -12.229
-ATOM 211 C UNK 175 -6.397 -3.048 -11.878
-ATOM 212 CH2 UNK 176 -4.991 -2.738 -9.271
-ATOM 213 CH2 UNK 177 -1.735 -2.820 -9.308
-ATOM 214 CH2 UNK 178 -0.968 -2.571 -5.604
-ATOM 215 CH2 UNK 179 -2.285 -1.850 -2.873
-ATOM 216 CH3 UNK 180 -2.805 -1.719 0.834
-ATOM 217 NC3 UNK 181 3.391 -1.430 17.618
-ATOM 218 PO4 UNK 182 6.686 -5.168 18.990
-ATOM 219 C UNK 183 6.958 -5.884 14.136
-ATOM 220 O UNK 183 6.880 -5.494 14.712
-ATOM 221 O UNK 184 4.537 -4.677 11.401
-ATOM 222 C UNK 184 4.247 -4.088 11.157
-ATOM 223 CH2 UNK 185 3.824 -0.975 9.451
-ATOM 224 CH2 UNK 186 2.578 1.370 6.282
-ATOM 225 CH2 UNK 187 2.416 -1.109 4.484
-ATOM 226 CH2 UNK 188 1.645 -1.669 2.377
-ATOM 227 CH3 UNK 189 2.032 -4.789 0.124
-ATOM 228 O UNK 190 7.841 -2.222 14.324
-ATOM 229 C UNK 190 8.458 -2.297 14.003
-ATOM 230 CH2 UNK 191 8.261 -0.623 10.977
-ATOM 231 CH2 UNK 192 9.608 -2.483 8.271
-ATOM 232 CH2 UNK 193 7.283 -4.750 6.865
-ATOM 233 CH2 UNK 194 5.945 -4.752 3.188
-ATOM 234 CH3 UNK 195 6.477 -1.982 0.465
-ATOM 235 NC3 UNK 196 8.982 -5.138 -17.812
-ATOM 236 PO4 UNK 197 4.397 -4.155 -18.231
-ATOM 237 C UNK 198 4.645 -3.536 -14.470
-ATOM 238 O UNK 198 4.919 -2.914 -14.637
-ATOM 239 O UNK 199 5.630 -5.551 -11.974
-ATOM 240 C UNK 199 5.145 -5.903 -12.334
-ATOM 241 CH2 UNK 200 3.370 -6.845 -9.238
-ATOM 242 CH2 UNK 201 -0.898 -7.167 -8.142
-ATOM 243 CH2 UNK 202 0.237 -6.812 -5.087
-ATOM 244 CH2 UNK 203 3.930 -5.482 -4.506
-ATOM 245 CH3 UNK 204 7.136 -6.810 -5.594
-ATOM 246 O UNK 205 2.087 -1.059 -12.069
-ATOM 247 C UNK 205 2.462 -1.631 -12.219
-ATOM 248 CH2 UNK 206 3.259 -2.037 -9.373
-ATOM 249 CH2 UNK 207 5.932 -2.455 -7.582
-ATOM 250 CH2 UNK 208 8.158 -1.138 -4.663
-ATOM 251 CH2 UNK 209 7.846 1.178 -2.981
-ATOM 252 CH3 UNK 210 3.851 -0.120 -2.260
-ATOM 253 NC3 UNK 211 11.968 -5.395 17.586
-ATOM 254 PO4 UNK 212 11.688 -0.538 17.383
-ATOM 255 C UNK 213 13.342 -0.970 13.021
-ATOM 256 O UNK 213 12.985 -1.340 12.547
-ATOM 257 O UNK 214 11.217 -4.757 11.942
-ATOM 258 C UNK 214 11.656 -5.283 12.085
-ATOM 259 CH2 UNK 215 10.036 -7.387 10.637
-ATOM 260 CH2 UNK 216 10.284 -9.271 8.180
-ATOM 261 CH2 UNK 217 10.619 -8.175 4.199
-ATOM 262 CH2 UNK 218 10.422 -6.123 0.955
-ATOM 263 CH3 UNK 219 9.751 -4.908 -2.440
-ATOM 264 O UNK 220 15.366 -3.317 12.360
-ATOM 265 C UNK 220 16.048 -3.472 12.390
-ATOM 266 CH2 UNK 221 17.464 -6.569 12.919
-ATOM 267 CH2 UNK 222 17.673 -8.938 9.891
-ATOM 268 CH2 UNK 223 14.266 -6.620 8.463
-ATOM 269 CH2 UNK 224 14.125 -3.556 7.330
-ATOM 270 CH3 UNK 225 14.924 -1.733 4.859
-ATOM 271 NC3 UNK 226 17.097 -8.878 -17.557
-ATOM 272 PO4 UNK 227 14.269 -3.608 -17.796
-ATOM 273 C UNK 228 12.653 -3.488 -14.395
-ATOM 274 O UNK 228 12.109 -3.057 -14.485
-ATOM 275 O UNK 229 10.207 -4.102 -12.773
-ATOM 276 C UNK 229 9.947 -4.103 -12.123
-ATOM 277 CH2 UNK 230 9.858 -5.584 -9.662
-ATOM 278 CH2 UNK 231 12.126 -7.975 -8.818
-ATOM 279 CH2 UNK 232 12.814 -8.780 -4.176
-ATOM 280 CH2 UNK 233 14.569 -8.170 -0.843
-ATOM 281 CH3 UNK 234 15.277 -5.667 1.875
-ATOM 282 O UNK 235 14.900 -1.432 -12.107
-ATOM 283 C UNK 235 15.013 -2.113 -12.222
-ATOM 284 CH2 UNK 236 15.013 -3.191 -9.036
-ATOM 285 CH2 UNK 237 13.063 -3.569 -6.208
-ATOM 286 CH2 UNK 238 14.822 -3.913 -2.685
-ATOM 287 CH2 UNK 239 13.034 -1.275 -0.700
-ATOM 288 CH3 UNK 240 12.108 1.945 -0.201
-ATOM 289 NC3 UNK 241 -15.007 7.270 17.443
-ATOM 290 PO4 UNK 242 -12.632 2.250 15.747
-ATOM 291 C UNK 243 -13.795 4.012 12.646
-ATOM 292 O UNK 243 -13.723 4.631 12.327
-ATOM 293 O UNK 244 -16.094 5.745 12.158
-ATOM 294 C UNK 244 -16.552 5.311 12.461
-ATOM 295 CH2 UNK 245 -17.748 4.567 8.847
-ATOM 296 CH2 UNK 246 -18.444 2.176 7.264
-ATOM 297 CH2 UNK 247 -15.569 2.719 4.486
-ATOM 298 CH2 UNK 248 -15.116 4.661 2.205
-ATOM 299 CH3 UNK 249 -17.235 6.996 0.895
-ATOM 300 O UNK 250 -12.485 7.357 13.704
-ATOM 301 C UNK 250 -12.271 7.558 13.069
-ATOM 302 CH2 UNK 251 -10.273 8.088 11.281
-ATOM 303 CH2 UNK 252 -11.182 6.023 8.501
-ATOM 304 CH2 UNK 253 -10.710 2.571 8.241
-ATOM 305 CH2 UNK 254 -10.979 0.187 4.608
-ATOM 306 CH3 UNK 255 -12.158 0.284 0.976
-ATOM 307 NC3 UNK 256 -8.892 4.436 -17.118
-ATOM 308 PO4 UNK 257 -14.841 3.825 -16.851
-ATOM 309 C UNK 258 -12.839 4.213 -12.176
-ATOM 310 O UNK 258 -12.714 3.603 -12.497
-ATOM 311 O UNK 259 -10.529 0.915 -13.845
-ATOM 312 C UNK 259 -10.659 0.845 -13.161
-ATOM 313 CH2 UNK 260 -10.859 -0.659 -11.441
-ATOM 314 CH2 UNK 261 -8.351 0.303 -8.962
-ATOM 315 CH2 UNK 262 -10.483 2.847 -7.495
-ATOM 316 CH2 UNK 263 -12.943 2.407 -5.614
-ATOM 317 CH3 UNK 264 -15.017 5.013 -2.941
-ATOM 318 O UNK 265 -9.108 4.620 -12.234
-ATOM 319 C UNK 265 -8.699 4.957 -11.777
-ATOM 320 CH2 UNK 266 -6.325 4.312 -8.863
-ATOM 321 CH2 UNK 267 -7.973 7.020 -5.795
-ATOM 322 CH2 UNK 268 -10.459 6.514 -3.710
-ATOM 323 CH2 UNK 269 -10.971 5.467 0.201
-ATOM 324 CH3 UNK 270 -10.675 7.535 3.813
-ATOM 325 NC3 UNK 271 -6.595 2.783 17.462
-ATOM 326 PO4 UNK 272 -4.726 7.314 18.972
-ATOM 327 C UNK 273 -3.617 8.777 15.901
-ATOM 328 O UNK 273 -3.585 8.240 15.452
-ATOM 329 O UNK 274 -5.191 7.671 12.381
-ATOM 330 C UNK 274 -4.923 7.126 12.034
-ATOM 331 CH2 UNK 275 -7.695 4.172 11.536
-ATOM 332 CH2 UNK 276 -7.438 -0.328 11.224
-ATOM 333 CH2 UNK 277 -6.732 0.093 7.171
-ATOM 334 CH2 UNK 278 -6.036 1.882 3.597
-ATOM 335 CH3 UNK 279 -6.589 4.922 2.931
-ATOM 336 O UNK 280 -2.210 4.021 14.846
-ATOM 337 C UNK 280 -2.738 3.738 14.484
-ATOM 338 CH2 UNK 281 -2.431 0.411 12.661
-ATOM 339 CH2 UNK 282 -1.058 -1.354 9.167
-ATOM 340 CH2 UNK 283 -2.060 0.005 6.408
-ATOM 341 CH2 UNK 284 -1.511 2.192 2.112
-ATOM 342 CH3 UNK 285 -1.078 2.349 -1.353
-ATOM 343 NC3 UNK 286 -4.308 5.124 -20.375
-ATOM 344 PO4 UNK 287 -2.112 2.439 -17.212
-ATOM 345 C UNK 288 -4.894 2.506 -14.753
-ATOM 346 O UNK 288 -4.953 3.144 -15.036
-ATOM 347 O UNK 289 -3.494 0.968 -11.469
-ATOM 348 C UNK 289 -3.227 1.587 -11.656
-ATOM 349 CH2 UNK 290 0.090 1.466 -9.345
-ATOM 350 CH2 UNK 291 0.564 2.092 -5.756
-ATOM 351 CH2 UNK 292 -3.861 1.575 -5.580
-ATOM 352 CH2 UNK 293 -6.761 2.360 -4.729
-ATOM 353 CH3 UNK 294 -8.299 2.260 -1.593
-ATOM 354 O UNK 295 -4.824 5.593 -13.099
-ATOM 355 C UNK 295 -4.189 5.832 -13.275
-ATOM 356 CH2 UNK 296 -0.881 5.265 -11.750
-ATOM 357 CH2 UNK 297 1.676 6.868 -9.140
-ATOM 358 CH2 UNK 298 0.462 6.661 -6.463
-ATOM 359 CH2 UNK 299 -2.596 6.093 -4.681
-ATOM 360 CH3 UNK 300 -4.967 5.605 -1.870
-ATOM 361 NC3 UNK 301 0.748 7.785 18.023
-ATOM 362 PO4 UNK 302 2.640 3.831 17.840
-ATOM 363 C UNK 303 4.544 1.498 13.666
-ATOM 364 O UNK 303 4.771 1.912 14.183
-ATOM 365 O UNK 304 2.638 3.615 11.171
-ATOM 366 C UNK 304 1.970 3.587 11.377
-ATOM 367 CH2 UNK 305 -1.069 3.628 9.264
-ATOM 368 CH2 UNK 306 -3.814 4.160 7.824
-ATOM 369 CH2 UNK 307 -2.187 5.776 4.852
-ATOM 370 CH2 UNK 308 1.392 5.914 3.945
-ATOM 371 CH3 UNK 309 3.541 3.446 1.947
-ATOM 372 O UNK 310 7.269 4.607 13.452
-ATOM 373 C UNK 310 6.712 4.319 13.141
-ATOM 374 CH2 UNK 311 7.844 6.833 11.786
-ATOM 375 CH2 UNK 312 5.862 9.598 10.444
-ATOM 376 CH2 UNK 313 5.661 10.210 6.661
-ATOM 377 CH2 UNK 314 6.480 8.733 4.221
-ATOM 378 CH3 UNK 315 4.842 8.338 1.170
-ATOM 379 NC3 UNK 316 3.417 1.180 -17.161
-ATOM 380 PO4 UNK 317 3.330 6.278 -18.505
-ATOM 381 C UNK 318 1.363 6.250 -15.759
-ATOM 382 O UNK 318 1.674 6.248 -15.132
-ATOM 383 O UNK 319 3.734 3.864 -12.398
-ATOM 384 C UNK 319 3.493 3.412 -11.921
-ATOM 385 CH2 UNK 320 4.783 2.774 -9.081
-ATOM 386 CH2 UNK 321 8.219 3.907 -8.069
-ATOM 387 CH2 UNK 322 9.392 5.905 -4.967
-ATOM 388 CH2 UNK 323 8.328 5.549 -1.129
-ATOM 389 CH3 UNK 324 8.512 4.810 2.166
-ATOM 390 O UNK 325 3.123 9.612 -14.172
-ATOM 391 C UNK 325 3.602 9.294 -13.774
-ATOM 392 CH2 UNK 326 5.182 9.837 -11.401
-ATOM 393 CH2 UNK 327 6.476 7.955 -8.333
-ATOM 394 CH2 UNK 328 4.964 4.896 -4.895
-ATOM 395 CH2 UNK 329 2.835 5.173 -2.546
-ATOM 396 CH3 UNK 330 1.076 7.559 -1.883
-ATOM 397 NC3 UNK 331 10.204 7.807 17.682
-ATOM 398 PO4 UNK 332 15.116 9.052 17.465
-ATOM 399 C UNK 333 15.255 8.620 14.516
-ATOM 400 O UNK 333 14.824 8.075 14.601
-ATOM 401 O UNK 334 13.042 8.743 11.840
-ATOM 402 C UNK 334 13.073 8.124 11.516
-ATOM 403 CH2 UNK 335 12.066 7.356 8.695
-ATOM 404 CH2 UNK 336 9.179 6.236 6.940
-ATOM 405 CH2 UNK 337 6.712 3.599 7.636
-ATOM 406 CH2 UNK 338 7.182 0.708 5.213
-ATOM 407 CH3 UNK 339 10.245 -2.128 3.619
-ATOM 408 O UNK 340 13.548 4.216 13.091
-ATOM 409 C UNK 340 13.140 3.687 12.881
-ATOM 410 CH2 UNK 341 11.673 3.164 10.276
-ATOM 411 CH2 UNK 342 11.836 1.334 6.973
-ATOM 412 CH2 UNK 343 12.048 2.628 4.886
-ATOM 413 CH2 UNK 344 13.485 5.534 3.731
-ATOM 414 CH3 UNK 345 16.247 8.001 5.505
-ATOM 415 NC3 UNK 346 14.533 1.857 -17.044
-ATOM 416 PO4 UNK 347 10.310 3.525 -17.730
-ATOM 417 C UNK 348 7.580 4.752 -15.330
-ATOM 418 O UNK 348 6.957 4.891 -15.042
-ATOM 419 O UNK 349 7.623 0.908 -12.448
-ATOM 420 C UNK 349 7.727 0.620 -11.819
-ATOM 421 CH2 UNK 350 10.235 -0.061 -9.435
-ATOM 422 CH2 UNK 351 11.824 0.824 -6.623
-ATOM 423 CH2 UNK 352 15.017 0.676 -5.369
-ATOM 424 CH2 UNK 353 16.984 0.611 -2.211
-ATOM 425 CH3 UNK 354 16.914 1.286 1.033
-ATOM 426 O UNK 355 9.554 5.515 -12.194
-ATOM 427 C UNK 355 9.937 4.946 -12.335
-ATOM 428 CH2 UNK 356 13.186 3.714 -10.536
-ATOM 429 CH2 UNK 357 15.978 4.907 -7.173
-ATOM 430 CH2 UNK 358 14.294 4.955 -4.251
-ATOM 431 CH2 UNK 359 13.354 6.518 -1.188
-ATOM 432 CH3 UNK 360 10.499 9.292 0.551
-ATOM 433 NC3 UNK 361 -8.364 9.512 16.054
-ATOM 434 PO4 UNK 362 -13.247 12.364 17.817
-ATOM 435 C UNK 363 -14.357 12.713 14.554
-ATOM 436 O UNK 363 -15.046 12.769 14.443
-ATOM 437 O UNK 364 -16.570 10.624 11.903
-ATOM 438 C UNK 364 -16.029 10.243 12.133
-ATOM 439 CH2 UNK 365 -14.994 8.833 8.680
-ATOM 440 CH2 UNK 366 -12.522 11.701 6.949
-ATOM 441 CH2 UNK 367 -13.235 15.472 7.433
-ATOM 442 CH2 UNK 368 -15.533 16.017 4.385
-ATOM 443 CH3 UNK 369 -16.188 11.574 3.693
-ATOM 444 O UNK 370 -11.491 12.532 11.719
-ATOM 445 C UNK 370 -11.092 13.096 11.612
-ATOM 446 CH2 UNK 371 -9.017 15.046 10.729
-ATOM 447 CH2 UNK 372 -9.000 17.585 8.011
-ATOM 448 CH2 UNK 373 -7.607 16.000 5.680
-ATOM 449 CH2 UNK 374 -10.297 14.506 3.687
-ATOM 450 CH3 UNK 375 -11.437 12.989 1.858
-ATOM 451 NC3 UNK 376 -15.737 9.380 -14.949
-ATOM 452 PO4 UNK 377 -10.390 9.694 -16.035
-ATOM 453 C UNK 378 -7.105 9.681 -13.520
-ATOM 454 O UNK 378 -7.159 10.220 -13.077
-ATOM 455 O UNK 379 -6.836 9.913 -9.497
-ATOM 456 C UNK 379 -7.194 10.514 -9.533
-ATOM 457 CH2 UNK 380 -8.576 11.927 -5.915
-ATOM 458 CH2 UNK 381 -9.101 13.443 -2.813
-ATOM 459 CH2 UNK 382 -12.285 13.206 -3.338
-ATOM 460 CH2 UNK 383 -14.254 10.648 -2.638
-ATOM 461 CH3 UNK 384 -14.164 9.650 -0.562
-ATOM 462 O UNK 385 -8.076 14.113 -12.508
-ATOM 463 C UNK 385 -8.392 14.672 -12.229
-ATOM 464 CH2 UNK 386 -9.700 16.224 -9.089
-ATOM 465 CH2 UNK 387 -9.769 16.422 -6.693
-ATOM 466 CH2 UNK 388 -13.508 18.516 -5.620
-ATOM 467 CH2 UNK 389 -15.324 17.108 -2.781
-ATOM 468 CH3 UNK 390 -15.547 14.461 -0.060
-ATOM 469 NC3 UNK 391 -8.356 15.048 17.928
-ATOM 470 PO4 UNK 392 -4.088 16.236 16.299
-ATOM 471 C UNK 393 -1.895 13.378 14.543
-ATOM 472 O UNK 393 -1.865 12.986 15.123
-ATOM 473 O UNK 394 -3.356 12.086 12.140
-ATOM 474 C UNK 394 -3.925 12.292 11.789
-ATOM 475 CH2 UNK 395 -6.314 11.094 10.027
-ATOM 476 CH2 UNK 396 -6.963 8.537 7.413
-ATOM 477 CH2 UNK 397 -6.950 10.822 4.280
-ATOM 478 CH2 UNK 398 -6.441 13.241 1.534
-ATOM 479 CH3 UNK 399 -5.190 16.481 1.128
-ATOM 480 O UNK 400 0.418 10.028 13.214
-ATOM 481 C UNK 400 0.263 9.546 12.730
-ATOM 482 CH2 UNK 401 0.396 8.324 10.973
-ATOM 483 CH2 UNK 402 -2.177 9.156 8.394
-ATOM 484 CH2 UNK 403 -3.336 12.959 6.706
-ATOM 485 CH2 UNK 404 -2.617 13.430 4.469
-ATOM 486 CH3 UNK 405 -2.851 10.472 1.318
-ATOM 487 NC3 UNK 406 -7.850 14.113 -17.999
-ATOM 488 PO4 UNK 407 -4.354 10.840 -20.013
-ATOM 489 C UNK 408 -3.805 10.006 -16.361
-ATOM 490 O UNK 408 -3.355 10.503 -16.564
-ATOM 491 O UNK 409 -1.212 9.826 -13.894
-ATOM 492 C UNK 409 -1.825 9.603 -13.640
-ATOM 493 CH2 UNK 410 -2.344 9.616 -10.608
-ATOM 494 CH2 UNK 411 -2.635 9.403 -8.583
-ATOM 495 CH2 UNK 412 -2.898 10.811 -5.068
-ATOM 496 CH2 UNK 413 -5.285 10.838 -2.891
-ATOM 497 CH3 UNK 414 -7.646 9.283 -0.734
-ATOM 498 O UNK 415 -4.006 14.087 -14.840
-ATOM 499 C UNK 415 -4.298 13.638 -14.390
-ATOM 500 CH2 UNK 416 -3.633 13.756 -11.113
-ATOM 501 CH2 UNK 417 -3.611 14.531 -7.991
-ATOM 502 CH2 UNK 418 -4.860 15.271 -5.431
-ATOM 503 CH2 UNK 419 -2.153 15.216 -2.446
-ATOM 504 CH3 UNK 420 -0.788 17.100 -0.393
-ATOM 505 NC3 UNK 421 0.407 14.957 19.769
-ATOM 506 PO4 UNK 422 3.830 12.171 19.868
-ATOM 507 C UNK 423 3.515 11.742 16.824
-ATOM 508 O UNK 423 4.174 11.680 16.595
-ATOM 509 O UNK 424 4.754 13.719 14.234
-ATOM 510 C UNK 424 5.009 14.077 13.690
-ATOM 511 CH2 UNK 425 3.992 14.103 11.027
-ATOM 512 CH2 UNK 426 1.216 12.799 9.217
-ATOM 513 CH2 UNK 427 1.367 10.393 5.233
-ATOM 514 CH2 UNK 428 2.026 11.181 2.452
-ATOM 515 CH3 UNK 429 2.101 13.085 -0.890
-ATOM 516 O UNK 430 5.697 8.867 15.397
-ATOM 517 C UNK 430 5.484 9.399 14.995
-ATOM 518 CH2 UNK 431 8.718 11.256 14.093
-ATOM 519 CH2 UNK 432 9.022 14.041 11.637
-ATOM 520 CH2 UNK 433 8.425 13.645 8.068
-ATOM 521 CH2 UNK 434 6.046 14.553 5.192
-ATOM 522 CH3 UNK 435 6.899 12.845 1.315
-ATOM 523 NC3 UNK 436 0.975 -24.035 -18.533
-ATOM 524 PO4 UNK 437 1.920 -18.805 -20.432
-ATOM 525 C UNK 438 2.297 -17.304 -16.793
-ATOM 526 O UNK 438 2.258 -16.610 -16.713
-ATOM 527 O UNK 439 -0.935 -17.959 -15.287
-ATOM 528 C UNK 439 -0.484 -17.960 -15.822
-ATOM 529 CH2 UNK 440 0.693 -20.990 -14.337
-ATOM 530 CH2 UNK 441 1.048 -22.105 -11.188
-ATOM 531 CH2 UNK 442 0.851 -22.621 -7.859
-ATOM 532 CH2 UNK 443 2.691 -24.415 -5.456
-ATOM 533 CH3 UNK 444 5.525 -24.724 -3.749
-ATOM 534 O UNK 445 4.441 -17.403 -14.161
-ATOM 535 C UNK 445 4.134 -18.019 -14.035
-ATOM 536 CH2 UNK 446 4.567 -18.835 -11.157
-ATOM 537 CH2 UNK 447 5.751 -21.360 -7.892
-ATOM 538 CH2 UNK 448 3.560 -19.228 -4.572
-ATOM 539 CH2 UNK 449 3.922 -17.526 -1.032
-ATOM 540 CH3 UNK 450 2.864 -18.501 2.179
-ATOM 541 NC3 UNK 451 16.388 14.205 17.756
-ATOM 542 PO4 UNK 452 11.641 14.094 18.604
-ATOM 543 C UNK 453 10.448 14.956 16.238
-ATOM 544 O UNK 453 10.759 15.291 15.708
-ATOM 545 O UNK 454 13.230 12.974 13.269
-ATOM 546 C UNK 454 13.506 12.499 12.836
-ATOM 547 CH2 UNK 455 12.752 12.971 9.604
-ATOM 548 CH2 UNK 456 12.397 16.055 8.808
-ATOM 549 CH2 UNK 457 11.664 16.374 4.770
-ATOM 550 CH2 UNK 458 10.900 13.999 3.255
-ATOM 551 CH3 UNK 459 11.885 10.734 4.831
-ATOM 552 O UNK 460 13.396 17.016 15.162
-ATOM 553 C UNK 460 13.171 16.807 14.533
-ATOM 554 CH2 UNK 461 15.839 16.815 12.428
-ATOM 555 CH2 UNK 462 17.339 14.414 9.535
-ATOM 556 CH2 UNK 463 15.566 13.411 5.834
-ATOM 557 CH2 UNK 464 15.488 15.408 2.025
-ATOM 558 CH3 UNK 465 14.711 17.530 -0.956
-ATOM 559 NC3 UNK 466 15.460 16.092 -18.275
-ATOM 560 PO4 UNK 467 15.760 11.568 -19.003
-ATOM 561 C UNK 468 13.722 9.646 -16.293
-ATOM 562 O UNK 468 13.541 9.027 -16.019
-ATOM 563 O UNK 469 13.633 9.146 -12.412
-ATOM 564 C UNK 469 13.462 8.467 -12.414
-ATOM 565 CH2 UNK 470 10.806 10.430 -10.282
-ATOM 566 CH2 UNK 471 10.073 10.867 -6.651
-ATOM 567 CH2 UNK 472 13.352 9.641 -5.671
-ATOM 568 CH2 UNK 473 15.779 10.288 -2.013
-ATOM 569 CH3 UNK 474 15.160 10.687 0.951
-ATOM 570 O UNK 475 10.260 9.463 -16.147
-ATOM 571 C UNK 475 9.742 9.492 -15.678
-ATOM 572 CH2 UNK 476 7.939 12.805 -15.745
-ATOM 573 CH2 UNK 477 8.817 15.783 -13.130
-ATOM 574 CH2 UNK 478 10.453 14.891 -9.595
-ATOM 575 CH2 UNK 479 11.605 15.103 -5.093
-ATOM 576 CH3 UNK 480 11.766 12.952 -1.842
-ATOM 577 OW WAT 481 16.432 -15.736 17.562
-ATOM 578 HW WAT 481 16.136 -15.932 18.002
-ATOM 579 OW WAT 482 -15.700 -15.496 17.462
-ATOM 580 HW WAT 482 -16.141 -15.837 17.555
-ATOM 581 OW WAT 483 -14.116 16.927 18.786
-ATOM 582 HW WAT 483 -14.288 17.451 18.666
-ATOM 583 OW WAT 484 -11.831 15.764 19.822
-ATOM 584 HW WAT 484 -12.352 15.673 19.624
-ATOM 585 OW WAT 485 -5.848 17.052 20.472
-ATOM 586 HW WAT 485 -6.262 17.419 20.586
-ATOM 587 OW WAT 486 -1.197 -16.094 18.074
-ATOM 588 HW WAT 486 -1.500 -16.057 18.550
-ATOM 589 OW WAT 487 1.349 -17.195 16.748
-ATOM 590 HW WAT 487 0.900 -16.977 16.484
-ATOM 591 OW WAT 488 0.985 -14.794 23.230
-ATOM 592 HW WAT 488 1.163 -14.307 23.007
-ATOM 593 OW WAT 489 6.674 -14.702 23.456
-ATOM 594 HW WAT 489 7.175 -14.581 23.225
-ATOM 595 OW WAT 490 7.222 15.868 20.198
-ATOM 596 HW WAT 490 6.876 15.426 20.140
-ATOM 597 OW WAT 491 9.684 17.229 20.881
-ATOM 598 HW WAT 491 9.161 17.018 20.838
-ATOM 599 OW WAT 492 11.957 -15.198 22.684
-ATOM 600 HW WAT 492 12.493 -15.063 22.565
-ATOM 601 OW WAT 493 12.768 17.395 21.588
-ATOM 602 HW WAT 493 12.227 17.287 21.711
-ATOM 603 OW WAT 494 17.155 -13.934 20.927
-ATOM 604 HW WAT 494 17.632 -13.637 20.980
-ATOM 605 OW WAT 495 -14.846 -10.714 19.857
-ATOM 606 HW WAT 495 -15.298 -10.614 19.534
-ATOM 607 OW WAT 496 -10.813 16.379 22.509
-ATOM 608 HW WAT 496 -10.336 16.180 22.281
-ATOM 609 OW WAT 497 -8.247 -16.485 20.086
-ATOM 610 HW WAT 497 -8.492 -16.000 19.931
-ATOM 611 OW WAT 498 -7.757 -13.539 20.652
-ATOM 612 HW WAT 498 -7.972 -13.102 20.939
-ATOM 613 OW WAT 499 -3.883 -10.479 20.177
-ATOM 614 HW WAT 499 -4.303 -10.319 19.835
-ATOM 615 OW WAT 500 -3.157 -13.994 21.097
-ATOM 616 HW WAT 500 -3.012 -13.535 21.393
-ATOM 617 OW WAT 501 4.132 -12.865 23.933
-ATOM 618 HW WAT 501 3.953 -12.965 24.460
-ATOM 619 OW WAT 502 8.598 -12.968 21.884
-ATOM 620 HW WAT 502 9.045 -12.691 21.677
-ATOM 621 OW WAT 503 6.332 -10.117 19.032
-ATOM 622 HW WAT 503 5.834 -10.325 19.198
-ATOM 623 OW WAT 504 12.129 -12.081 23.468
-ATOM 624 HW WAT 504 12.422 -11.642 23.268
-ATOM 625 OW WAT 505 14.239 -10.815 21.559
-ATOM 626 HW WAT 505 14.296 -10.526 21.077
-ATOM 627 OW WAT 506 14.121 -13.918 21.311
-ATOM 628 HW WAT 506 14.632 -13.952 21.073
-ATOM 629 OW WAT 507 17.259 -10.079 20.682
-ATOM 630 HW WAT 507 16.976 -9.591 20.661
-ATOM 631 OW WAT 508 -15.217 -8.464 23.458
-ATOM 632 HW WAT 508 -15.663 -8.719 23.692
-ATOM 633 OW WAT 509 -12.116 -12.751 22.680
-ATOM 634 HW WAT 509 -11.950 -13.288 22.741
-ATOM 635 OW WAT 510 -9.360 -11.093 21.221
-ATOM 636 HW WAT 510 -9.911 -11.040 21.335
-ATOM 637 OW WAT 511 -5.484 -12.542 22.598
-ATOM 638 HW WAT 511 -5.412 -12.021 22.805
-ATOM 639 OW WAT 512 -2.877 -11.041 23.510
-ATOM 640 HW WAT 512 -2.523 -11.481 23.501
-ATOM 641 OW WAT 513 -1.354 -9.071 20.199
-ATOM 642 HW WAT 513 -1.484 -9.569 19.966
-ATOM 643 OW WAT 514 3.504 -9.908 22.051
-ATOM 644 HW WAT 514 3.395 -9.735 21.524
-ATOM 645 OW WAT 515 4.735 -9.466 24.563
-ATOM 646 HW WAT 515 4.294 -9.704 24.301
-ATOM 647 OW WAT 516 8.895 -9.604 24.951
-ATOM 648 HW WAT 516 8.515 -9.745 25.346
-ATOM 649 OW WAT 517 11.626 -9.310 22.464
-ATOM 650 HW WAT 517 11.245 -8.989 22.196
-ATOM 651 OW WAT 518 10.658 -11.496 19.851
-ATOM 652 HW WAT 518 10.680 -10.936 19.783
-ATOM 653 OW WAT 519 15.762 -7.533 17.191
-ATOM 654 HW WAT 519 16.303 -7.480 17.348
-ATOM 655 OW WAT 520 -17.428 -8.787 25.156
-ATOM 656 HW WAT 520 -17.746 -8.971 25.585
-ATOM 657 OW WAT 521 16.838 -8.072 22.538
-ATOM 658 HW WAT 521 16.740 -7.789 23.016
-ATOM 659 OW WAT 522 -13.123 -7.793 21.782
-ATOM 660 HW WAT 522 -13.537 -8.100 22.014
-ATOM 661 OW WAT 523 -12.258 -10.417 21.046
-ATOM 662 HW WAT 523 -12.727 -10.619 20.806
-ATOM 663 OW WAT 524 -6.958 -9.949 20.447
-ATOM 664 HW WAT 524 -7.517 -9.984 20.524
-ATOM 665 OW WAT 525 -2.337 -7.664 23.023
-ATOM 666 HW WAT 525 -2.263 -8.198 23.191
-ATOM 667 OW WAT 526 3.563 -8.129 19.537
-ATOM 668 HW WAT 526 3.734 -7.638 19.316
-ATOM 669 OW WAT 527 4.191 -6.937 22.502
-ATOM 670 HW WAT 527 3.738 -6.611 22.416
-ATOM 671 OW WAT 528 5.992 -11.620 21.729
-ATOM 672 HW WAT 528 5.892 -11.849 22.235
-ATOM 673 OW WAT 529 8.982 -9.096 19.399
-ATOM 674 HW WAT 529 8.444 -8.927 19.378
-ATOM 675 OW WAT 530 7.691 -4.337 23.056
-ATOM 676 HW WAT 530 7.358 -4.717 22.804
-ATOM 677 OW WAT 531 15.970 -6.146 20.267
-ATOM 678 HW WAT 531 16.509 -5.993 20.343
-ATOM 679 OW WAT 532 16.285 -3.045 21.218
-ATOM 680 HW WAT 532 15.999 -3.108 21.701
-ATOM 681 OW WAT 533 14.441 -7.321 25.850
-ATOM 682 HW WAT 533 14.077 -7.664 25.587
-ATOM 683 OW WAT 534 -15.322 -5.639 25.459
-ATOM 684 HW WAT 534 -14.808 -5.636 25.224
-ATOM 685 OW WAT 535 -12.254 -5.851 24.332
-ATOM 686 HW WAT 535 -11.919 -6.203 24.046
-ATOM 687 OW WAT 536 -9.640 -7.931 23.199
-ATOM 688 HW WAT 536 -10.163 -7.961 23.411
-ATOM 689 OW WAT 537 -5.464 -6.130 20.247
-ATOM 690 HW WAT 537 -5.655 -6.637 20.085
-ATOM 691 OW WAT 538 -2.438 -6.220 20.279
-ATOM 692 HW WAT 538 -2.164 -6.714 20.279
-ATOM 693 OW WAT 539 2.034 -5.201 20.548
-ATOM 694 HW WAT 539 1.891 -4.682 20.721
-ATOM 695 OW WAT 540 3.503 -4.210 23.970
-ATOM 696 HW WAT 540 3.255 -3.703 23.999
-ATOM 697 OW WAT 541 6.080 -1.928 22.787
-ATOM 698 HW WAT 541 6.591 -1.746 22.945
-ATOM 699 OW WAT 542 9.903 -3.114 21.872
-ATOM 700 HW WAT 542 9.701 -3.640 21.833
-ATOM 701 OW WAT 543 10.561 -6.042 20.968
-ATOM 702 HW WAT 543 10.416 -6.432 21.351
-ATOM 703 OW WAT 544 -16.644 -5.792 22.032
-ATOM 704 HW WAT 544 -16.142 -5.750 21.776
-ATOM 705 OW WAT 545 13.848 -4.555 21.502
-ATOM 706 HW WAT 545 13.616 -5.069 21.479
-ATOM 707 OW WAT 546 -17.249 0.115 20.984
-ATOM 708 HW WAT 546 -17.759 0.322 21.110
-ATOM 709 OW WAT 547 -14.599 -3.908 22.757
-ATOM 710 HW WAT 547 -14.180 -3.696 23.071
-ATOM 711 OW WAT 548 -10.663 -2.112 25.338
-ATOM 712 HW WAT 548 -10.111 -2.011 25.268
-ATOM 713 OW WAT 549 -8.949 -4.505 21.940
-ATOM 714 HW WAT 549 -8.476 -4.227 22.077
-ATOM 715 OW WAT 550 -6.037 -3.811 22.453
-ATOM 716 HW WAT 550 -5.507 -3.984 22.361
-ATOM 717 OW WAT 551 -4.414 -3.568 19.563
-ATOM 718 HW WAT 551 -4.342 -4.125 19.497
-ATOM 719 OW WAT 552 1.199 -7.822 21.954
-ATOM 720 HW WAT 552 0.957 -7.947 21.458
-ATOM 721 OW WAT 553 1.427 -2.455 21.853
-ATOM 722 HW WAT 553 1.530 -1.960 22.103
-ATOM 723 OW WAT 554 6.178 0.482 20.494
-ATOM 724 HW WAT 554 6.707 0.291 20.554
-ATOM 725 OW WAT 555 8.915 -0.071 20.915
-ATOM 726 HW WAT 555 9.243 -0.471 20.688
-ATOM 727 OW WAT 556 12.752 2.518 20.621
-ATOM 728 HW WAT 556 12.341 2.903 20.672
-ATOM 729 OW WAT 557 12.138 3.950 17.113
-ATOM 730 HW WAT 557 11.645 3.725 17.274
-ATOM 731 OW WAT 558 -17.400 4.409 18.362
-ATOM 732 HW WAT 558 -17.712 4.036 18.074
-ATOM 733 OW WAT 559 -15.266 3.551 20.843
-ATOM 734 HW WAT 559 -15.743 3.787 20.654
-ATOM 735 OW WAT 560 -17.167 0.966 24.418
-ATOM 736 HW WAT 560 -17.389 0.987 24.937
-ATOM 737 OW WAT 561 -11.542 -3.090 22.497
-ATOM 738 HW WAT 561 -11.072 -3.114 22.810
-ATOM 739 OW WAT 562 -8.842 -1.186 23.032
-ATOM 740 HW WAT 562 -8.302 -1.021 23.030
-ATOM 741 OW WAT 563 -3.431 -1.788 22.494
-ATOM 742 HW WAT 563 -2.958 -1.745 22.189
-ATOM 743 OW WAT 564 -0.700 0.360 18.790
-ATOM 744 HW WAT 564 -1.024 0.812 18.689
-ATOM 745 OW WAT 565 -5.205 -0.516 20.276
-ATOM 746 HW WAT 565 -5.154 -1.076 20.336
-ATOM 747 OW WAT 566 -1.732 -2.177 20.222
-ATOM 748 HW WAT 566 -1.516 -2.099 19.706
-ATOM 749 OW WAT 567 3.666 1.125 21.376
-ATOM 750 HW WAT 567 4.220 1.042 21.307
-ATOM 751 OW WAT 568 7.545 -1.164 18.441
-ATOM 752 HW WAT 568 7.670 -1.458 17.975
-ATOM 753 OW WAT 569 10.135 3.120 20.903
-ATOM 754 HW WAT 569 9.616 3.268 21.071
-ATOM 755 OW WAT 570 13.071 2.894 24.010
-ATOM 756 HW WAT 570 13.627 2.846 24.100
-ATOM 757 OW WAT 571 15.692 1.899 19.895
-ATOM 758 HW WAT 571 15.136 1.818 19.955
-ATOM 759 OW WAT 572 15.213 3.639 16.870
-ATOM 760 HW WAT 572 14.653 3.638 16.796
-ATOM 761 OW WAT 573 -12.535 3.457 20.656
-ATOM 762 HW WAT 573 -12.987 3.232 20.909
-ATOM 763 OW WAT 574 -10.530 4.192 18.831
-ATOM 764 HW WAT 574 -10.958 3.953 19.112
-ATOM 765 OW WAT 575 -10.403 0.879 19.425
-ATOM 766 HW WAT 575 -10.461 1.100 18.908
-ATOM 767 OW WAT 576 -5.075 2.767 21.479
-ATOM 768 HW WAT 576 -5.568 2.965 21.671
-ATOM 769 OW WAT 577 -2.729 1.639 20.337
-ATOM 770 HW WAT 577 -3.191 1.547 20.649
-ATOM 771 OW WAT 578 -1.549 4.217 21.206
-ATOM 772 HW WAT 578 -1.124 3.942 20.956
-ATOM 773 OW WAT 579 1.199 2.045 22.325
-ATOM 774 HW WAT 579 1.671 1.807 22.126
-ATOM 775 OW WAT 580 5.226 4.162 21.688
-ATOM 776 HW WAT 580 4.779 3.958 21.969
-ATOM 777 OW WAT 581 7.568 4.334 19.617
-ATOM 778 HW WAT 581 7.209 4.592 19.968
-ATOM 779 OW WAT 582 9.371 3.933 16.757
-ATOM 780 HW WAT 582 8.811 3.861 16.740
-ATOM 781 OW WAT 583 16.047 3.193 23.260
-ATOM 782 HW WAT 583 16.541 3.467 23.267
-ATOM 783 OW WAT 584 15.512 5.627 20.282
-ATOM 784 HW WAT 584 15.961 5.449 19.989
-ATOM 785 OW WAT 585 -14.341 6.540 22.097
-ATOM 786 HW WAT 585 -13.795 6.489 22.234
-ATOM 787 OW WAT 586 -10.090 6.091 21.362
-ATOM 788 HW WAT 586 -9.993 6.481 20.965
-ATOM 789 OW WAT 587 -9.446 3.672 23.631
-ATOM 790 HW WAT 587 -9.626 4.065 23.267
-ATOM 791 OW WAT 588 -8.148 1.556 21.435
-ATOM 792 HW WAT 588 -8.495 1.294 21.074
-ATOM 793 OW WAT 589 -5.491 4.788 25.954
-ATOM 794 HW WAT 589 -5.554 4.303 25.671
-ATOM 795 OW WAT 590 -3.710 5.480 22.543
-ATOM 796 HW WAT 590 -3.645 5.036 22.199
-ATOM 797 OW WAT 591 -2.091 8.293 22.205
-ATOM 798 HW WAT 591 -2.179 7.750 22.334
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***The diff for this file has been truncated for email.***
=======================================
--- /trunk/quickTests/bilayer/watDipoleMoment-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/watDipoleMoment-0.dat Wed Dec 21 03:02:00 2011
@@ -1,34 +1,34 @@
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=======================================
--- /trunk/quickTests/bilayer/wpp-0.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/wpp-0.dat Wed Dec 21 03:02:00 2011
@@ -1,34 +1,34 @@
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=======================================
--- /trunk/quickTests/bilayer/xyLipsUpperLayer.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/bilayer/xyLipsUpperLayer.dat Wed Dec 21 03:02:00 2011
@@ -98,3 +98,103 @@
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-1.24 1.32 -0.32 1.29 0.47 1.29 1.38 1.37
+-1.30 -1.29 -0.29 -1.33 0.65 -1.14 1.26 -1.45 -1.41 -0.37 -0.44 -0.63
0.34 -0.31 1.15 -0.49 -1.39 0.45 -0.43 0.29 0.32 0.51 1.25 0.49
-1.24 1.32 -0.33 1.29 0.47 1.30 1.36 1.36
+-1.29 -1.28 -0.29 -1.34 0.65 -1.14 1.26 -1.45 -1.41 -0.37 -0.43 -0.63
0.35 -0.30 1.15 -0.49 -1.38 0.45 -0.44 0.28 0.32 0.51 1.25 0.49
-1.24 1.31 -0.33 1.29 0.48 1.31 1.36 1.35
+-1.29 -1.28 -0.29 -1.35 0.65 -1.14 1.25 -1.44 -1.40 -0.36 -0.42 -0.64
0.36 -0.30 1.15 -0.49 -1.38 0.45 -0.44 0.28 0.32 0.51 1.24 0.48
-1.25 1.31 -0.34 1.29 0.48 1.32 1.36 1.35
+-1.30 -1.28 -0.29 -1.36 0.64 -1.13 1.24 -1.44 -1.40 -0.36 -0.41 -0.64
0.37 -0.30 1.15 -0.49 -1.37 0.45 -0.44 0.28 0.32 0.51 1.24 0.47
-1.26 1.31 -0.34 1.30 0.47 1.33 1.37 1.35
+-1.31 -1.28 -0.29 -1.36 0.65 -1.12 1.22 -1.43 -1.40 -0.36 -0.40 -0.65
0.37 -0.30 1.15 -0.49 -1.37 0.45 -0.44 0.27 0.33 0.51 1.24 0.46
-1.26 1.31 -0.34 1.30 0.46 1.33 1.39 1.35
+-1.32 -1.28 -0.29 -1.36 0.65 -1.11 1.22 -1.43 -1.39 -0.36 -0.39 -0.65
0.36 -0.31 1.14 -0.48 -1.36 0.45 -0.43 0.28 0.33 0.50 1.24 0.46
-1.27 1.32 -0.34 1.31 0.46 1.33 1.41 1.34
+-1.32 -1.27 -0.29 -1.36 0.65 -1.12 1.22 -1.43 -1.39 -0.35 -0.38 -0.65
0.35 -0.32 1.14 -0.47 -1.36 0.45 -0.42 0.28 0.34 0.49 1.24 0.46
-1.28 1.33 -0.35 1.31 0.45 1.33 1.41 1.34
+-1.33 -1.26 -0.29 -1.36 0.64 -1.13 1.23 -1.43 -1.39 -0.35 -0.38 -0.66
0.35 -0.33 1.13 -0.47 -1.35 0.45 -0.41 0.28 0.34 0.48 1.23 0.46
-1.29 1.34 -0.35 1.30 0.45 1.33 1.41 1.35
+-1.33 -1.26 -0.29 -1.37 0.64 -1.14 1.24 -1.43 -1.38 -0.35 -0.37 -0.67
0.35 -0.33 1.13 -0.47 -1.35 0.45 -0.41 0.30 0.34 0.49 1.23 0.45
-1.30 1.34 -0.35 1.30 0.45 1.33 1.41 1.35
+-1.33 -1.25 -0.29 -1.37 0.64 -1.14 1.24 -1.43 -1.37 -0.34 -0.37 -0.67
0.34 -0.34 1.13 -0.47 -1.34 0.45 -0.42 0.31 0.35 0.50 1.23 0.45
-1.31 1.34 -0.35 1.30 0.45 1.32 1.40 1.36
+-1.34 -1.25 -0.29 -1.37 0.64 -1.16 1.24 -1.43 -1.37 -0.35 -0.37 -0.67
0.34 -0.35 1.13 -0.47 -1.34 0.44 -0.41 0.32 0.35 0.51 1.23 0.45
-1.31 1.35 -0.35 1.30 0.45 1.32 1.40 1.36
+-1.35 -1.24 -0.28 -1.37 0.63 -1.17 1.25 -1.43 -1.36 -0.35 -0.38 -0.67
0.34 -0.35 1.13 -0.47 -1.34 0.44 -0.40 0.32 0.35 0.50 1.23 0.44
-1.31 1.36 -0.35 1.32 0.45 1.32 1.40 1.36
+-1.35 -1.24 -0.29 -1.37 0.63 -1.18 1.25 -1.43 -1.36 -0.35 -0.39 -0.66
0.34 -0.36 1.13 -0.47 -1.35 0.44 -0.40 0.31 0.35 0.50 1.23 0.43
-1.32 1.37 -0.34 1.33 0.46 1.32 1.40 1.37
+-1.35 -1.24 -0.29 -1.37 0.63 -1.19 1.25 -1.43 -1.36 -0.35 -0.39 -0.65
0.33 -0.37 1.13 -0.47 -1.35 0.44 -0.39 0.31 0.35 0.50 1.23 0.43
-1.33 1.38 -0.33 1.34 0.47 1.31 1.40 1.36
+-1.35 -1.24 -0.30 -1.36 0.63 -1.20 1.25 -1.42 -1.36 -0.36 -0.39 -0.65
0.33 -0.38 1.13 -0.47 -1.35 0.44 -0.39 0.31 0.36 0.51 1.23 0.42
-1.32 1.38 -0.33 1.35 0.47 1.31 1.40 1.36
+-1.36 -1.24 -0.30 -1.35 0.63 -1.20 1.26 -1.42 -1.36 -0.36 -0.39 -0.66
0.32 -0.38 1.13 -0.47 -1.36 0.44 -0.39 0.31 0.36 0.51 1.22 0.41
-1.31 1.38 -0.33 1.36 0.46 1.31 1.41 1.36
+-1.37 -1.24 -0.30 -1.34 0.62 -1.22 1.26 -1.41 -1.36 -0.37 -0.39 -0.66
0.31 -0.39 1.12 -0.47 -1.35 0.45 -0.39 0.31 0.36 0.51 1.21 0.40
-1.30 1.38 -0.34 1.37 0.47 1.30 1.42 1.37
+-1.38 -1.24 -0.30 -1.33 0.61 -1.23 1.28 -1.42 -1.36 -0.36 -0.38 -0.67
0.30 -0.39 1.12 -0.47 -1.35 0.46 -0.39 0.31 0.36 0.51 1.21 0.39
-1.29 1.39 -0.34 1.38 0.48 1.30 1.44 1.38
+-1.38 -1.24 -0.30 -1.32 0.61 -1.23 1.29 -1.42 -1.35 -0.36 -0.39 -0.67
0.30 -0.39 1.12 -0.47 -1.35 0.46 -0.39 0.31 0.36 0.51 1.20 0.37
-1.28 1.39 -0.35 1.38 0.49 1.29 1.44 1.38
+-1.37 -1.23 -0.31 -1.32 0.61 -1.23 1.28 -1.42 -1.34 -0.36 -0.39 -0.66
0.29 -0.39 1.11 -0.48 -1.35 0.47 -0.40 0.31 0.36 0.52 1.19 0.36
-1.26 1.38 -0.36 1.38 0.49 1.29 1.44 1.38
+-1.35 -1.23 -0.33 -1.31 0.61 -1.24 1.27 -1.42 -1.35 -0.36 -0.38 -0.66
0.29 -0.39 1.11 -0.49 -1.34 0.48 -0.41 0.31 0.35 0.53 1.19 0.36
-1.26 1.37 -0.36 1.38 0.50 1.29 1.44 1.38
+-1.34 -1.23 -0.33 -1.31 0.61 -1.25 1.27 -1.42 -1.36 -0.35 -0.38 -0.67
0.29 -0.38 1.12 -0.49 -1.34 0.49 -0.40 0.31 0.34 0.53 1.19 0.36
-1.26 1.37 -0.36 1.39 0.50 1.29 1.45 1.37
+-1.34 -1.24 -0.34 -1.31 0.61 -1.26 1.28 -1.42 -1.37 -0.35 -0.39 -0.67
0.29 -0.38 1.11 -0.50 -1.33 0.49 -0.38 0.30 0.33 0.53 1.19 0.36
-1.26 1.37 -0.37 1.40 0.51 1.30 1.45 1.38
+-1.34 -1.25 -0.33 -1.30 0.61 -1.27 1.28 -1.41 -1.38 -0.35 -0.39 -0.67
0.29 -0.38 1.11 -0.51 -1.33 0.48 -0.38 0.30 0.32 0.53 1.19 0.37
-1.26 1.37 -0.37 1.40 0.52 1.30 1.44 1.39
+-1.33 -1.25 -0.33 -1.30 0.61 -1.28 1.28 -1.39 -1.38 -0.35 -0.39 -0.67
0.29 -0.38 1.11 -0.52 -1.32 0.48 -0.38 0.30 0.32 0.54 1.19 0.38
-1.26 1.37 -0.37 1.39 0.52 1.30 1.44 1.39
+-1.33 -1.25 -0.32 -1.30 0.60 -1.29 1.27 -1.37 -1.38 -0.35 -0.40 -0.68
0.29 -0.37 1.11 -0.52 -1.31 0.48 -0.39 0.29 0.32 0.54 1.19 0.38
-1.26 1.36 -0.36 1.39 0.51 1.29 1.45 1.40
+-1.33 -1.24 -0.32 -1.30 0.59 -1.29 1.27 -1.36 -1.39 -0.35 -0.40 -0.69
0.29 -0.36 1.11 -0.52 -1.30 0.47 -0.39 0.29 0.33 0.54 1.20 0.38
-1.26 1.36 -0.35 1.39 0.50 1.29 1.45 1.39
=======================================
--- /trunk/quickTests/water/brahms.log Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/water/brahms.log Wed Dec 21 03:02:00 2011
@@ -1,1 +1,2 @@
step 0 -- initializing diffusion measurement
+step 0 -- initializing diffusion measurement
=======================================
--- /trunk/quickTests/water/inputParameters.log Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/water/inputParameters.log Wed Dec 21 03:02:00 2011
@@ -43,7 +43,7 @@
centerInputStruct ** no data
reCenterBilayer ** no data
zConstraint ** no data
-insertSolute ** no data
+zReplicas ** no data
----
Parameters from input file "water.ff":
sigWat 0.300000
=======================================
--- /trunk/quickTests/water/screenOutput.txt Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/water/screenOutput.txt Wed Dec 21 03:02:00 2011
@@ -1,6 +1,7 @@

**********************
-* BRAHMS - 11Jan2011 *
+* BRAHMS - 21Dec2011 *
+* All shifted-force *
**********************

-*** The following properties will be measured on-the-fly (as requested via
input file "analysis.parameters"): ***
+*** The following properties will be measured on-the-fly (as requested via
input file "brahms.an"): ***
Diffusion evaluated over 2.00 ps measurement times - first average at step
600, then every 400 steps.
- Radial distribution functions. Averaged profiles will be written to a
file "rdf-XX.dat" every 500 steps.

@@ -71,13 +73,13 @@
Simulating 'pure' water system (comprising water sites only)
>>>>>>>>>>>>>>>>>>>>> NEW RUN
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
step time/ns Etot/(kJ/mol) sd Epot/(kJ/mol) sd P/atm
sd T/C sd dens/(g/cm^3) sd
- 100 0.001 -17.5251 4.4090 -26.17 3.848 666.8 2009
143.2 94.6 0.957 0.031
- 200 0.002 -24.1180 0.6863 -30.64 0.475 -293.8
219 40.9 11.4 0.956 0.008
- 300 0.003 -25.3891 0.2247 -31.61 0.200 -327.2
168 26.5 4.1 0.982 0.008
- 400 0.004 -25.8325 0.0421 -31.95 0.065 -68.4
181 21.6 3.2 0.999 0.002
- 500 0.005 -25.9761 0.0713 -32.10 0.126 16.4
200 21.7 4.8 1.002 0.001
- 600 0.006 -26.0254 0.0344 -32.12 0.104 -130.2
264 20.1 4.4 1.007 0.003
- 700 0.007 -26.2187 0.0719 -32.35 0.106 -61.8
262 22.2 3.3 1.015 0.002
- 800 0.008 -26.3082 0.0643 -32.38 0.117 27.4
186 19.0 4.6 1.017 0.002
- 900 0.009 -26.2023 0.0471 -32.27 0.104 61.8
180 19.2 4.3 1.013 0.001
- 1000 0.010 -26.2242 0.1096 -32.36 0.182 -30.6
221 22.3 5.8 1.014 0.002
+ 100 0.001 -15.0958 3.3138 -23.07 3.043 776.6 1868
110.7 71.3 0.958 0.032
+ 200 0.002 -19.8757 0.4001 -26.22 0.275 -228.6
178 32.4 6.8 0.940 0.007
+ 300 0.003 -20.6372 0.1244 -26.80 0.118 -2.5
258 23.7 3.6 0.953 0.002
+ 400 0.004 -20.7669 0.0194 -26.85 0.072 -140.7
197 19.9 3.1 0.956 0.005
+ 500 0.005 -20.8426 0.0377 -26.95 0.075 -14.9
230 20.9 2.8 0.963 0.002
+ 600 0.006 -20.9885 0.0646 -27.10 0.095 -77.8
190 21.2 3.2 0.972 0.003
+ 700 0.007 -21.1027 0.0289 -27.21 0.066 -92.8
200 20.8 2.8 0.974 0.002
+ 800 0.008 -21.0923 0.0408 -27.16 0.086 91.5
187 18.9 3.5 0.979 0.003
+ 900 0.009 -21.0449 0.0169 -27.13 0.059 -14.4
232 20.0 2.7 0.974 0.002
+ 1000 0.010 -21.0549 0.0276 -27.14 0.071 10.2
240 19.6 2.7 0.977 0.002
=======================================
--- /trunk/quickTests/water/summary.dat Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/water/summary.dat Wed Dec 21 03:02:00 2011
@@ -8,3 +8,13 @@
800 0.008 -26.3082 0.0643 -32.38 0.117 27.4
186 19.0 4.6 1.017 0.002
900 0.009 -26.2023 0.0471 -32.27 0.104 61.8
180 19.2 4.3 1.013 0.001
1000 0.010 -26.2242 0.1096 -32.36 0.182 -30.6
221 22.3 5.8 1.014 0.002
+ 100 0.001 -15.0958 3.3138 -23.07 3.043 776.6 1868
110.7 71.3 0.958 0.032
+ 200 0.002 -19.8757 0.4001 -26.22 0.275 -228.6
178 32.4 6.8 0.940 0.007
+ 300 0.003 -20.6372 0.1244 -26.80 0.118 -2.5
258 23.7 3.6 0.953 0.002
+ 400 0.004 -20.7669 0.0194 -26.85 0.072 -140.7
197 19.9 3.1 0.956 0.005
+ 500 0.005 -20.8426 0.0377 -26.95 0.075 -14.9
230 20.9 2.8 0.963 0.002
+ 600 0.006 -20.9885 0.0646 -27.10 0.095 -77.8
190 21.2 3.2 0.972 0.003
+ 700 0.007 -21.1027 0.0289 -27.21 0.066 -92.8
200 20.8 2.8 0.974 0.002
+ 800 0.008 -21.0923 0.0408 -27.16 0.086 91.5
187 18.9 3.5 0.979 0.003
+ 900 0.009 -21.0449 0.0169 -27.13 0.059 -14.4
232 20.0 2.7 0.974 0.002
+ 1000 0.010 -21.0549 0.0276 -27.14 0.071 10.2
240 19.6 2.7 0.977 0.002
=======================================
--- /trunk/quickTests/water/topology.log Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/water/topology.log Wed Dec 21 03:02:00 2011
@@ -10,3 +10,15 @@
Density* = 0.90
Dipole* = 1.76

+item 1: sig[ 0 ][ 0 ] = 0.3000, sigSquared[ 0 ][ 0 ] = 0.0900, eps[ 0
][ 0 ] = 1.0000
+item 1: productElectroMoments[ 0 ][ 0 ] = 0.0023,
+mass[ WATER_TYPE ] = 40 u
+inertia[ WATER_TYPE ] = 1.0000 u * nm^2
+energy parameter 1: eps[ 0 ][ 0 ] = 1.9500 kJ/mol
+
+Reduced values for water (Stockmayer fluid):
+Temperature* = 0.64
+Density* = 0.90
+Dipole* = 1.76
+TimeStep* = 0.0074
+
=======================================
--- /trunk/quickTests/water/trajectory.pdb Tue Jan 18 06:19:42 2011
+++ /trunk/quickTests/water/trajectory.pdb Wed Dec 21 03:02:00 2011
@@ -1730,1733 +1730,1733 @@
ATOM 1728 HW WAT 864 10.902 11.445 10.790
ENDMDL
MODEL
-CRYST1 29.355 29.696 29.214 90.00 90.00 90.00 P 1 1 1 1
-ATOM 1 OW WAT 1 9.983 10.819 -8.544
-ATOM 2 HW WAT 1 9.520 10.799 -8.868
-ATOM 3 OW WAT 2 14.305 14.350 -11.129
-ATOM 4 HW WAT 2 14.616 14.426 -11.595
-ATOM 5 OW WAT 3 -11.689 -12.655 -12.917
-ATOM 6 HW WAT 3 -11.835 -13.019 -13.324
-ATOM 7 OW WAT 4 12.981 13.881 -13.745
-ATOM 8 HW WAT 4 12.838 14.114 -14.239
-ATOM 9 OW WAT 5 -9.558 -10.686 -12.312
-ATOM 10 HW WAT 5 -9.083 -10.947 -12.152
-ATOM 11 OW WAT 6 -6.649 -11.639 -7.015
-ATOM 12 HW WAT 6 -6.758 -11.091 -7.101
-ATOM 13 OW WAT 7 -4.979 -12.591 12.987
-ATOM 14 HW WAT 7 -5.253 -12.216 13.308
-ATOM 15 OW WAT 8 -7.097 -12.365 -12.192
-ATOM 16 HW WAT 8 -6.659 -12.285 -12.540
-ATOM 17 OW WAT 9 -5.685 -14.006 -8.774
-ATOM 18 HW WAT 9 -5.527 -13.724 -8.311
-ATOM 19 OW WAT 10 0.467 -11.358 -12.567
-ATOM 20 HW WAT 10 -0.005 -11.443 -12.866
-ATOM 21 OW WAT 11 3.756 -10.534 -13.227
-ATOM 22 HW WAT 11 3.358 -10.842 -12.971
-ATOM 23 OW WAT 12 -1.622 -14.146 -10.861
-ATOM 24 HW WAT 12 -2.023 -14.426 -10.578
-ATOM 25 OW WAT 13 1.698 -9.300 -10.720
-ATOM 26 HW WAT 13 1.773 -9.705 -11.106
-ATOM 27 OW WAT 14 2.376 14.219 -12.076
-ATOM 28 HW WAT 14 2.586 13.697 -12.027
-ATOM 29 OW WAT 15 4.370 -13.738 -13.740
-ATOM 30 HW WAT 15 4.110 -14.226 -13.623
-ATOM 31 OW WAT 16 0.661 -11.113 13.524
-ATOM 32 HW WAT 16 1.133 -10.872 13.329
-ATOM 33 OW WAT 17 9.585 -11.526 -12.867
-ATOM 34 HW WAT 17 9.749 -11.320 -12.368
-ATOM 35 OW WAT 18 7.313 12.873 -11.372
-ATOM 36 HW WAT 18 7.286 12.336 -11.545
-ATOM 37 OW WAT 19 9.590 -11.109 12.985
-ATOM 38 HW WAT 19 9.950 -11.237 13.401
-ATOM 39 OW WAT 20 4.856 13.166 -13.684
-ATOM 40 HW WAT 20 5.100 12.674 -13.551
-ATOM 41 OW WAT 21 13.431 -10.560 -11.046
-ATOM 42 HW WAT 21 13.552 -10.952 -11.434
-ATOM 43 OW WAT 22 -12.791 10.975 -9.772
-ATOM 44 HW WAT 22 -13.320 11.020 -9.579
-ATOM 45 OW WAT 23 12.172 -12.463 -13.573
-ATOM 46 HW WAT 23 12.421 -12.025 -13.828
-ATOM 47 OW WAT 24 9.628 13.491 -13.265
-ATOM 48 HW WAT 24 9.261 13.113 -13.470
-ATOM 49 OW WAT 25 -13.811 -7.526 -10.874
-ATOM 50 HW WAT 25 -13.727 -7.947 -10.508
-ATOM 51 OW WAT 26 -12.309 -9.821 -11.968
-ATOM 52 HW WAT 26 -12.551 -10.118 -12.383
-ATOM 53 OW WAT 27 -9.010 -4.824 -13.677
-ATOM 54 HW WAT 27 -9.344 -5.069 -13.293
-ATOM 55 OW WAT 28 -13.101 -6.913 -13.707
-ATOM 56 HW WAT 28 -12.902 -7.077 -13.204
-ATOM 57 OW WAT 29 -7.198 -7.318 -9.872
-ATOM 58 HW WAT 29 -7.720 -7.175 -9.709
-ATOM 59 OW WAT 30 -6.699 -9.464 -12.765
-ATOM 60 HW WAT 30 -6.333 -9.356 -13.181
-ATOM 61 OW WAT 31 -2.485 -4.450 11.218
-ATOM 62 HW WAT 31 -1.989 -4.206 11.101
-ATOM 63 OW WAT 32 -10.187 -6.543 12.252
-ATOM 64 HW WAT 32 -10.354 -6.933 12.624
-ATOM 65 OW WAT 33 -2.768 -4.448 -8.937
-ATOM 66 HW WAT 33 -2.379 -4.785 -8.702
-ATOM 67 OW WAT 34 0.400 -11.635 -9.236
-ATOM 68 HW WAT 34 0.594 -11.809 -9.737
-ATOM 69 OW WAT 35 -0.266 -7.535 -14.507
-ATOM 70 HW WAT 35 -0.769 -7.549 -14.251
-ATOM 71 OW WAT 36 -3.983 -9.361 -14.542
-ATOM 72 HW WAT 36 -3.690 -9.279 -15.018
-ATOM 73 OW WAT 37 -1.864 -8.992 -12.242
-ATOM 74 HW WAT 37 -2.301 -9.253 -11.998
-ATOM 75 OW WAT 38 4.512 -8.917 -10.705
-ATOM 76 HW WAT 38 4.574 -8.358 -10.749
-ATOM 77 OW WAT 39 10.173 -8.016 -12.101
-ATOM 78 HW WAT 39 9.938 -8.524 -12.178
-ATOM 79 OW WAT 40 5.585 -4.655 -14.373
-ATOM 80 HW WAT 40 6.098 -4.759 -14.160
-ATOM 81 OW WAT 41 8.668 -7.126 -9.530
-ATOM 82 HW WAT 41 8.876 -6.862 -9.985
-ATOM 83 OW WAT 42 10.186 -10.749 -10.220
-ATOM 84 HW WAT 42 10.033 -10.845 -9.685
-ATOM 85 OW WAT 43 10.713 -5.071 -10.394
-ATOM 86 HW WAT 43 11.098 -5.250 -10.767
-ATOM 87 OW WAT 44 6.554 -11.553 -14.125
-ATOM 88 HW WAT 44 6.568 -11.603 -13.563
-ATOM 89 OW WAT 45 13.079 -5.947 -8.112
-ATOM 90 HW WAT 45 12.873 -6.441 -8.292
-ATOM 91 OW WAT 46 -14.545 -11.248 -13.701
-ATOM 92 HW WAT 46 -14.494 -11.079 -14.237
-ATOM 93 OW WAT 47 12.476 -7.826 -9.953
-ATOM 94 HW WAT 47 12.294 -8.242 -10.290
-ATOM 95 OW WAT 48 8.960 -8.320 14.245
-ATOM 96 HW WAT 48 8.740 -8.820 14.389
-ATOM 97 OW WAT 49 -13.235 -1.254 -10.738
-ATOM 98 HW WAT 49 -13.299 -1.012 -11.244
-ATOM 99 OW WAT 50 -10.973 -5.763 -11.561
-ATOM 100 HW WAT 50 -10.927 -6.173 -11.175
-ATOM 101 OW WAT 51 -11.040 -1.972 -9.048
-ATOM 102 HW WAT 51 -11.273 -1.620 -9.424
-ATOM 103 OW WAT 52 -12.351 -3.444 -13.080
-ATOM 104 HW WAT 52 -12.020 -3.735 -12.726
-ATOM 105 OW WAT 53 -8.070 -4.258 -10.394
-ATOM 106 HW WAT 53 -8.189 -3.723 -10.530
-ATOM 107 OW WAT 54 -1.808 -3.459 -12.004
-ATOM 108 HW WAT 54 -2.081 -3.847 -11.697
-ATOM 109 OW WAT 55 -3.770 -6.402 -11.718
-ATOM 110 HW WAT 55 -4.277 -6.564 -11.528
-ATOM 111 OW WAT 56 -8.143 -5.847 -7.093
-ATOM 112 HW WAT 56 -8.348 -5.330 -7.190
-ATOM 113 OW WAT 57 -6.065 -3.853 -7.897
-ATOM 114 HW WAT 57 -6.190 -3.400 -8.211
-ATOM 115 OW WAT 58 -4.836 -3.222 -10.956
-ATOM 116 HW WAT 58 -5.190 -3.510 -11.289
-ATOM 117 OW WAT 59 0.720 -5.947 -11.512
-ATOM 118 HW WAT 59 0.230 -5.926 -11.232
-ATOM 119 OW WAT 60 3.713 -5.646 -11.431
-ATOM 120 HW WAT 60 3.310 -5.323 -11.659
-ATOM 121 OW WAT 61 -0.184 -1.713 -10.036
-ATOM 122 HW WAT 61 0.022 -2.041 -9.624
-ATOM 123 OW WAT 62 1.690 -3.056 -7.984
-ATOM 124 HW WAT 62 2.157 -3.368 -7.921
-ATOM 125 OW WAT 63 2.598 -2.261 -11.297
-ATOM 126 HW WAT 63 2.600 -1.704 -11.389
-ATOM 127 OW WAT 64 1.550 -4.581 -13.957
-ATOM 128 HW WAT 64 1.394 -4.122 -13.668
-ATOM 129 OW WAT 65 7.361 -2.155 -5.094
-ATOM 130 HW WAT 65 6.802 -2.106 -5.023
-ATOM 131 OW WAT 66 10.258 -0.971 -14.531
-ATOM 132 HW WAT 66 9.985 -0.810 -14.063
-ATOM 133 OW WAT 67 13.460 1.138 14.214
-ATOM 134 HW WAT 67 13.042 1.368 13.912
-ATOM 135 OW WAT 68 8.474 -0.807 -7.909
-ATOM 136 HW WAT 68 8.396 -1.263 -7.584
-ATOM 137 OW WAT 69 9.667 -0.822 -11.395
-ATOM 138 HW WAT 69 9.423 -1.301 -11.220
-ATOM 139 OW WAT 70 13.385 -2.081 -9.509
-ATOM 140 HW WAT 70 13.444 -1.687 -9.909
-ATOM 141 OW WAT 71 8.575 -3.348 -11.567
-ATOM 142 HW WAT 71 8.070 -3.566 -11.438
-ATOM 143 OW WAT 72 14.072 -5.084 -11.583
-ATOM 144 HW WAT 72 14.570 -5.133 -11.322
-ATOM 145 OW WAT 73 -12.492 2.485 -9.482
-ATOM 146 HW WAT 73 -12.157 2.711 -9.877
-ATOM 147 OW WAT 74 -7.573 -1.101 -11.016
-ATOM 148 HW WAT 74 -7.175 -0.775 -11.249
-ATOM 149 OW WAT 75 14.605 2.703 -11.999
-ATOM 150 HW WAT 75 14.692 2.780 -12.552
-ATOM 151 OW WAT 76 12.942 -0.595 -12.113
-ATOM 152 HW WAT 76 12.627 -0.130 -12.049
-ATOM 153 OW WAT 77 -7.318 2.244 -8.298
-ATOM 154 HW WAT 77 -7.552 2.158 -7.791
-ATOM 155 OW WAT 78 -7.856 1.737 -11.135
-ATOM 156 HW WAT 78 -7.589 2.073 -10.768
-ATOM 157 OW WAT 79 -9.628 2.029 -13.573
-ATOM 158 HW WAT 79 -9.068 2.019 -13.647
-ATOM 159 OW WAT 80 -5.310 -4.658 12.616
-ATOM 160 HW WAT 80 -5.152 -4.163 12.394
-ATOM 161 OW WAT 81 -6.502 11.783 -14.387
-ATOM 162 HW WAT 81 -6.227 12.075 -14.785
-ATOM 163 OW WAT 82 -0.312 0.342 -12.799
-ATOM 164 HW WAT 82 0.060 0.360 -12.374
-ATOM 165 OW WAT 83 -1.697 2.439 13.403
-ATOM 166 HW WAT 83 -1.209 2.204 13.243
-ATOM 167 OW WAT 84 -3.299 -0.378 -12.483
-ATOM 168 HW WAT 84 -3.100 -0.794 -12.809
-ATOM 169 OW WAT 85 -3.417 6.550 -11.010
-ATOM 170 HW WAT 85 -3.693 7.007 -10.825
-ATOM 171 OW WAT 86 2.646 0.564 -10.848
-ATOM 172 HW WAT 86 2.767 1.113 -10.911
-ATOM 173 OW WAT 87 5.038 0.688 -12.984
-ATOM 174 HW WAT 87 4.925 0.637 -13.535
-ATOM 175 OW WAT 88 1.165 -2.776 11.559
-ATOM 176 HW WAT 88 0.623 -2.927 11.499
-ATOM 177 OW WAT 89 5.789 3.546 -13.635
-ATOM 178 HW WAT 89 6.225 3.447 -13.290
-ATOM 179 OW WAT 90 7.711 2.110 -8.466
-ATOM 180 HW WAT 90 7.919 1.623 -8.268
-ATOM 181 OW WAT 91 7.277 2.673 -11.341
-ATOM 182 HW WAT 91 7.516 2.238 -11.072
-ATOM 183 OW WAT 92 5.742 -2.802 -11.239
-ATOM 184 HW WAT 92 5.435 -3.030 -10.824
-ATOM 185 OW WAT 93 12.418 4.116 -8.310
-ATOM 186 HW WAT 93 12.356 4.420 -7.837
-ATOM 187 OW WAT 94 13.630 1.352 -9.874
-ATOM 188 HW WAT 94 13.828 1.776 -10.190
-ATOM 189 OW WAT 95 -13.576 3.424 14.571
-ATOM 190 HW WAT 95 -13.733 3.507 14.034
-ATOM 191 OW WAT 96 8.822 3.534 14.620
-ATOM 192 HW WAT 96 8.874 3.289 14.113
-ATOM 193 OW WAT 97 9.860 6.175 -9.071
-ATOM 194 HW WAT 97 9.470 6.561 -9.208
-ATOM 195 OW WAT 98 -7.638 6.441 -11.736
-ATOM 196 HW WAT 98 -7.492 5.908 -11.622
-ATOM 197 OW WAT 99 -11.364 9.613 11.144
-ATOM 198 HW WAT 99 -11.411 10.150 10.973
-ATOM 199 OW WAT 100 -10.650 4.814 -13.032
-ATOM 200 HW WAT 100 -10.625 4.272 -12.875
-ATOM 201 OW WAT 101 -9.757 8.557 -12.112
-ATOM 202 HW WAT 101 -9.374 8.197 -12.322
-ATOM 203 OW WAT 102 -7.515 9.053 -8.883
-ATOM 204 HW WAT 102 -7.966 9.382 -8.965
-ATOM 205 OW WAT 103 -6.070 14.481 -12.650
-ATOM 206 HW WAT 103 -5.514 14.549 -12.578
-ATOM 207 OW WAT 104 -7.558 8.487 -14.208
-ATOM 208 HW WAT 104 -7.054 8.236 -14.157
-ATOM 209 OW WAT 105 -4.184 12.100 -12.010
-ATOM 210 HW WAT 105 -3.646 11.928 -11.992
-ATOM 211 OW WAT 106 -2.809 5.308 -7.256
-ATOM 212 HW WAT 106 -3.260 5.648 -7.273
-ATOM 213 OW WAT 107 -0.929 5.794 -12.281
-ATOM 214 HW WAT 107 -1.483 5.876 -12.207
-ATOM 215 OW WAT 108 -4.781 10.095 -9.702
-ATOM 216 HW WAT 108 -5.211 9.957 -10.041
-ATOM 217 OW WAT 109 0.175 9.204 -7.432
-ATOM 218 HW WAT 109 0.545 9.176 -7.006
-ATOM 219 OW WAT 110 2.970 3.374 -13.487
-ATOM 220 HW WAT 110 3.468 3.447 -13.230
-ATOM 221 OW WAT 111 7.119 6.267 13.921
-ATOM 222 HW WAT 111 6.660 5.938 13.890
-ATOM 223 OW WAT 112 4.552 7.592 13.177
-ATOM 224 HW WAT 112 4.441 8.033 12.842
-ATOM 225 OW WAT 113 5.027 6.926 -13.021
-ATOM 226 HW WAT 113 4.736 6.477 -12.840
-ATOM 227 OW WAT 114 6.885 6.139 -6.551
-ATOM 228 HW WAT 114 7.106 6.636 -6.398
-ATOM 229 OW WAT 115 6.592 5.931 10.623
-ATOM 230 HW WAT 115 6.605 6.480 10.753
-ATOM 231 OW WAT 116 5.959 3.335 12.385
-ATOM 232 HW WAT 116 6.296 3.038 12.042
-ATOM 233 OW WAT 117 10.382 6.716 14.560
-ATOM 234 HW WAT 117 9.963 6.634 14.189
-ATOM 235 OW WAT 118 11.459 5.032 -11.328
-ATOM 236 HW WAT 118 11.545 4.638 -10.933
-ATOM 237 OW WAT 119 11.102 1.731 -12.011
-ATOM 238 HW WAT 119 10.638 1.850 -11.712
-ATOM 239 OW WAT 120 8.608 5.598 -12.329
-ATOM 240 HW WAT 120 8.608 5.065 -12.518
-ATOM 241 OW WAT 121 14.508 11.441 -12.353
-ATOM 242 HW WAT 121 14.399 11.831 -11.959
-ATOM 243 OW WAT 122 -11.190 11.176 -12.369
-ATOM 244 HW WAT 122 -10.881 10.729 -12.524
-ATOM 245 OW WAT 123 -12.900 -13.186 13.888
-ATOM 246 HW WAT 123 -13.378 -13.180 13.587
-ATOM 247 OW WAT 124 14.112 10.522 13.037
-ATOM 248 HW WAT 124 14.675 10.557 13.014
-ATOM 249 OW WAT 125 -8.441 -13.287 -9.739
-ATOM 250 HW WAT 125 -7.898 -13.200 -9.865
-ATOM 251 OW WAT 126 -6.246 13.066 -3.713
-ATOM 252 HW WAT 126 -5.915 12.804 -4.089
-ATOM 253 OW WAT 127 -4.778 13.719 -6.424
-ATOM 254 HW WAT 127 -4.949 13.194 -6.544
-ATOM 255 OW WAT 128 -8.951 -14.741 -13.020
-ATOM 256 HW WAT 128 -8.495 -14.699 -12.690
-ATOM 257 OW WAT 129 -4.301 -12.448 -13.079
-ATOM 258 HW WAT 129 -3.758 -12.559 -13.189
-ATOM 259 OW WAT 130 -0.492 12.345 -9.101
-ATOM 260 HW WAT 130 -0.389 12.446 -8.555
-ATOM 261 OW WAT 131 -1.978 -12.613 14.504
-ATOM 262 HW WAT 131 -1.630 -12.498 14.074
-ATOM 263 OW WAT 132 -3.452 9.807 13.456
-ATOM 264 HW WAT 132 -3.014 9.947 13.128
-ATOM 265 OW WAT 133 -3.206 14.384 -13.842
-ATOM 266 HW WAT 133 -2.721 14.117 -13.958
-ATOM 267 OW WAT 134 5.116 9.602 -13.493
-ATOM 268 HW WAT 134 5.188 9.066 -13.656
-ATOM 269 OW WAT 135 3.582 8.833 -10.643
-ATOM 270 HW WAT 135 3.186 8.431 -10.623
-ATOM 271 OW WAT 136 -0.287 9.051 14.621
-ATOM 272 HW WAT 136 -0.107 8.928 14.100
-ATOM 273 OW WAT 137 7.809 11.508 -14.061
-ATOM 274 HW WAT 137 7.684 10.962 -14.130
-ATOM 275 OW WAT 138 7.882 8.313 -9.970
-ATOM 276 HW WAT 138 7.699 8.801 -10.189
-ATOM 277 OW WAT 139 11.463 10.972 -13.804
-ATOM 278 HW WAT 139 12.009 10.949 -13.951
-ATOM 279 OW WAT 140 7.774 8.589 -13.705
-ATOM 280 HW WAT 140 7.725 8.035 -13.803
-ATOM 281 OW WAT 141 7.785 13.455 -8.509
-ATOM 282 HW WAT 141 7.822 13.998 -8.663
-ATOM 283 OW WAT 142 13.243 8.993 -13.365
-ATOM 284 HW WAT 142 13.748 8.812 -13.188
-ATOM 285 OW WAT 143 12.477 9.896 -10.142
-ATOM 286 HW WAT 143 12.249 10.285 -10.483
-ATOM 287 OW WAT 144 9.417 10.511 -11.695
-ATOM 288 HW WAT 144 9.458 10.163 -12.138
-ATOM 289 OW WAT 145 12.681 -10.270 -6.886
-ATOM 290 HW WAT 145 12.158 -10.398 -7.058
-ATOM 291 OW WAT 146 -11.234 13.101 -1.914
-ATOM 292 HW WAT 146 -10.741 13.090 -2.190
-ATOM 293 OW WAT 147 -8.960 -10.214 -5.941
-ATOM 294 HW WAT 147 -9.339 -10.326 -5.537
-ATOM 295 OW WAT 148 -11.551 -8.591 -5.346
-ATOM 296 HW WAT 148 -11.872 -8.730 -4.903
-ATOM 297 OW WAT 149 -10.268 -11.082 -8.627
-ATOM 298 HW WAT 149 -9.938 -11.537 -8.684
-ATOM 299 OW WAT 150 -3.185 -12.335 -7.561
-ATOM 300 HW WAT 150 -3.066 -11.965 -7.151
-ATOM 301 OW WAT 151 -8.304 -11.890 -3.035
-ATOM 302 HW WAT 151 -8.478 -12.421 -2.951
-ATOM 303 OW WAT 152 -12.558 -12.378 -10.054
-ATOM 304 HW WAT 152 -12.130 -12.738 -9.970
-ATOM 305 OW WAT 153 -0.421 -11.309 -6.452
-ATOM 306 HW WAT 153 -0.291 -11.301 -7.002
-ATOM 307 OW WAT 154 -0.162 14.577 -4.285
-ATOM 308 HW WAT 154 -0.694 14.635 -4.103
-ATOM 309 OW WAT 155 -3.673 -10.458 -10.480
-ATOM 310 HW WAT 155 -3.931 -10.820 -10.131
-ATOM 311 OW WAT 156 -3.939 13.653 -9.788
-ATOM 312 HW WAT 156 -4.232 13.517 -9.324
-ATOM 313 OW WAT 157 1.926 14.009 -7.206
-ATOM 314 HW WAT 157 1.849 14.557 -7.317
-ATOM 315 OW WAT 158 4.565 -13.740 -5.172
-ATOM 316 HW WAT 158 4.321 -13.321 -5.462
-ATOM 317 OW WAT 159 3.284 -12.553 -11.136
-ATOM 318 HW WAT 159 3.185 -12.978 -11.495
-ATOM 319 OW WAT 160 1.031 -14.701 -9.695
-ATOM 320 HW WAT 160 0.611 -14.761 -10.067
-ATOM 321 OW WAT 161 4.806 14.539 -10.471
-ATOM 322 HW WAT 161 5.307 14.552 -10.209
-ATOM 323 OW WAT 162 6.365 -13.278 -8.451
-ATOM 324 HW WAT 162 6.770 -13.119 -8.091
-ATOM 325 OW WAT 163 7.205 -14.301 -12.755
-ATOM 326 HW WAT 163 7.169 -14.473 -12.219
-ATOM 327 OW WAT 164 2.736 11.636 -9.296
-ATOM 328 HW WAT 164 2.927 11.846 -8.808
-ATOM 329 OW WAT 165 10.225 -8.031 -7.216
-ATOM 330 HW WAT 165 9.833 -7.724 -7.483
-ATOM 331 OW WAT 166 -12.916 -9.396 -8.292
-ATOM 332 HW WAT 166 -12.706 -9.894 -8.128
-ATOM 333 OW WAT 167 -14.218 -10.487 -5.494
-ATOM 334 HW WAT 167 -14.548 -10.055 -5.648
-ATOM 335 OW WAT 168 11.444 -13.764 -10.964
-ATOM 336 HW WAT 168 11.799 -13.797 -11.403
-ATOM 337 OW WAT 169 11.656 -2.921 -7.324
-ATOM 338 HW WAT 169 11.783 -2.371 -7.357
-ATOM 339 OW WAT 170 -12.316 -5.291 -6.391
-ATOM 340 HW WAT 170 -12.326 -5.432 -5.843
-ATOM 341 OW WAT 171 -12.522 1.134 -5.341
-ATOM 342 HW WAT 171 -12.699 0.637 -5.546
-ATOM 343 OW WAT 172 -10.678 -7.021 -8.201
-ATOM 344 HW WAT 172 -10.764 -7.257 -7.695
-ATOM 345 OW WAT 173 -11.829 -1.974 -3.948
-ATOM 346 HW WAT 173 -11.518 -2.436 -4.042
-ATOM 347 OW WAT 174 -7.821 -7.392 -4.407
-ATOM 348 HW WAT 174 -7.586 -7.031 -4.772
-ATOM 349 OW WAT 175 -6.740 -10.153 -9.889
-ATOM 350 HW WAT 175 -6.742 -9.678 -10.196
-ATOM 351 OW WAT 176 -10.046 -8.234 -10.618
-ATOM 352 HW WAT 176 -10.295 -8.722 -10.481
-ATOM 353 OW WAT 177 -8.824 -3.910 -4.554
-ATOM 354 HW WAT 177 -8.347 -3.680 -4.750
-ATOM 355 OW WAT 178 -6.797 -8.323 -7.112
-ATOM 356 HW WAT 178 -7.340 -8.169 -7.101
-ATOM 357 OW WAT 179 -4.504 -6.400 -7.488
-ATOM 358 HW WAT 179 -4.922 -6.063 -7.664
-ATOM 359 OW WAT 180 -3.593 -9.302 -7.507
-ATOM 360 HW WAT 180 -3.973 -8.948 -7.285
-ATOM 361 OW WAT 181 -0.215 -5.783 -8.759
-ATOM 362 HW WAT 181 0.203 -6.035 -8.474
-ATOM 363 OW WAT 182 3.563 -13.203 -8.033
-ATOM 364 HW WAT 182 3.665 -13.039 -8.564
-ATOM 365 OW WAT 183 2.644 -6.016 -8.493
-ATOM 366 HW WAT 183 3.158 -6.139 -8.691
-ATOM 367 OW WAT 184 2.093 -5.946 -5.124
-ATOM 368 HW WAT 184 2.487 -6.346 -5.064
-ATOM 369 OW WAT 185 2.993 -8.793 -5.323
-ATOM 370 HW WAT 185 3.233 -9.304 -5.356
-ATOM 371 OW WAT 186 6.194 -11.687 -11.237
-ATOM 372 HW WAT 186 5.916 -11.510 -10.778
-ATOM 373 OW WAT 187 3.335 -9.857 -8.133
-ATOM 374 HW WAT 187 3.465 -9.549 -8.588
-ATOM 375 OW WAT 188 5.355 -7.313 -8.283
-ATOM 376 HW WAT 188 5.612 -7.206 -7.791
-ATOM 377 OW WAT 189 11.915 -5.149 -5.344
-ATOM 378 HW WAT 189 11.858 -4.834 -5.810
-ATOM 379 OW WAT 190 11.088 -8.335 -4.495
-ATOM 380 HW WAT 190 10.737 -8.332 -4.938
-ATOM 381 OW WAT 191 13.982 -7.480 -5.286
-ATOM 382 HW WAT 191 13.634 -7.109 -5.533
-ATOM 383 OW WAT 192 13.981 -12.357 -8.688
-ATOM 384 HW WAT 192 14.458 -12.122 -8.879
-ATOM 385 OW WAT 193 14.653 -1.225 -5.595
-ATOM 386 HW WAT 193 14.859 -1.733 -5.734
-ATOM 387 OW WAT 194 -13.366 0.459 -2.588
-ATOM 388 HW WAT 194 -13.302 -0.100 -2.642
-ATOM 389 OW WAT 195 -12.866 -4.732 -9.465
-ATOM 390 HW WAT 195 -12.574 -4.847 -8.995
-ATOM 391 OW WAT 196 14.531 -3.672 -7.196
-ATOM 392 HW WAT 196 14.334 -4.066 -7.550
-ATOM 393 OW WAT 197 -6.232 -0.879 -8.130
-ATOM 394 HW WAT 197 -6.002 -0.369 -8.053
-ATOM 395 OW WAT 198 -6.574 -1.908 -5.188
-ATOM 396 HW WAT 198 -6.089 -1.622 -5.233
-ATOM 397 OW WAT 199 -5.079 0.905 -10.652
-ATOM 398 HW WAT 199 -4.634 0.639 -10.876
-ATOM 399 OW WAT 200 -8.787 -3.004 -7.415
-ATOM 400 HW WAT 200 -9.092 -2.612 -7.684
-ATOM 401 OW WAT 201 -3.405 -1.375 -8.967
-ATOM 402 HW WAT 201 -3.221 -1.909 -8.940
-ATOM 403 OW WAT 202 -0.526 -4.021 -1.985
-ATOM 404 HW WAT 202 -1.073 -4.000 -1.844
-ATOM 405 OW WAT 203 -1.691 0.810 -10.240
-ATOM 406 HW WAT 203 -1.681 0.259 -10.118
-ATOM 407 OW WAT 204 -5.979 -5.123 -5.290
-ATOM 408 HW WAT 204 -5.675 -4.799 -5.639
-ATOM 409 OW WAT 205 0.045 0.483 -5.428
-ATOM 410 HW WAT 205 -0.320 0.891 -5.569
-ATOM 411 OW WAT 206 -3.187 -4.425 -5.507
-ATOM 412 HW WAT 206 -2.659 -4.227 -5.466
-ATOM 413 OW WAT 207 5.647 -4.312 -8.646
-ATOM 414 HW WAT 207 5.960 -4.493 -8.212
-ATOM 415 OW WAT 208 -1.270 -2.332 -7.209
-ATOM 416 HW WAT 208 -0.725 -2.189 -7.166
-ATOM 417 OW WAT 209 -0.329 -4.785 -5.434
-ATOM 418 HW WAT 209 0.111 -4.972 -5.132
-ATOM 419 OW WAT 210 5.519 -5.876 -6.090
-ATOM 420 HW WAT 210 5.399 -5.714 -5.562
-ATOM 421 OW WAT 211 5.342 -0.175 -6.207
-ATOM 422 HW WAT 211 4.975 0.021 -6.589
-ATOM 423 OW WAT 212 2.220 -1.435 -4.702
-ATOM 424 HW WAT 212 1.916 -0.972 -4.814
-ATOM 425 OW WAT 213 9.850 -3.475 -3.766
-ATOM 426 HW WAT 213 9.897 -2.914 -3.813
-ATOM 427 OW WAT 214 13.046 -2.533 -3.112
-ATOM 428 HW WAT 214 13.142 -2.091 -2.774
-ATOM 429 OW WAT 215 9.620 -5.182 -7.671
-ATOM 430 HW WAT 215 9.946 -4.849 -7.990
-ATOM 431 OW WAT 216 6.513 -6.015 -10.960
-ATOM 432 HW WAT 216 5.978 -6.065 -11.136
-ATOM 433 OW WAT 217 12.619 3.987 -5.042
-ATOM 434 HW WAT 217 12.985 3.573 -4.927
-ATOM 435 OW WAT 218 -13.170 -0.231 -7.808
-ATOM 436 HW WAT 218 -13.197 -0.360 -8.357
-ATOM 437 OW WAT 219 -10.227 0.496 -10.720
-ATOM 438 HW WAT 219 -9.840 0.889 -10.844
-ATOM 439 OW WAT 220 12.181 0.225 -7.452
-ATOM 440 HW WAT 220 12.282 0.620 -7.843
-ATOM 441 OW WAT 221 -8.358 8.925 -5.244
-ATOM 442 HW WAT 221 -7.802 8.824 -5.266
-ATOM 443 OW WAT 222 -5.605 4.491 -6.006
-ATOM 444 HW WAT 222 -6.130 4.385 -6.185
-ATOM 445 OW WAT 223 -5.312 6.966 -8.564
-ATOM 446 HW WAT 223 -5.847 7.139 -8.619
-ATOM 447 OW WAT 224 -4.312 2.917 -8.715
-ATOM 448 HW WAT 224 -4.855 2.777 -8.646
-ATOM 449 OW WAT 225 -8.171 3.261 -5.242
-ATOM 450 HW WAT 225 -8.553 2.906 -5.025
-ATOM 451 OW WAT 226 -0.336 2.907 -3.910
-ATOM 452 HW WAT 226 -0.753 3.234 -3.715
-ATOM 453 OW WAT 227 -2.446 1.326 -6.921
-ATOM 454 HW WAT 227 -2.861 1.637 -7.146
-ATOM 455 OW WAT 228 -5.171 4.312 -12.170
-ATOM 456 HW WAT 228 -4.651 4.111 -12.261
-ATOM 457 OW WAT 229 1.069 2.401 -8.802
-ATOM 458 HW WAT 229 0.657 2.635 -9.110
-ATOM 459 OW WAT 230 0.511 3.230 -11.885
-ATOM 460 HW WAT 230 0.461 3.718 -11.604
-ATOM 461 OW WAT 231 6.171 5.478 -10.019
-ATOM 462 HW WAT 231 6.693 5.619 -10.183
-ATOM 463 OW WAT 232 -2.516 2.771 -12.296
-ATOM 464 HW WAT 232 -2.327 2.271 -12.112
-ATOM 465 OW WAT 233 2.748 3.067 -6.472
-ATOM 466 HW WAT 233 2.797 3.233 -7.010
-ATOM 467 OW WAT 234 10.028 2.936 -6.699
-ATOM 468 HW WAT 234 9.911 2.904 -6.147
-ATOM 469 OW WAT 235 10.275 2.958 -9.556
-ATOM 470 HW WAT 235 10.360 3.144 -9.029
-ATOM 471 OW WAT 236 5.789 0.142 -9.751
-ATOM 472 HW WAT 236 5.495 0.104 -10.232
-ATOM 473 OW WAT 237 8.679 8.714 -6.686
-ATOM 474 HW WAT 237 9.067 8.855 -6.301
-ATOM 475 OW WAT 238 11.574 6.739 -4.378
-ATOM 476 HW WAT 238 11.640 6.268 -4.683
-ATOM 477 OW WAT 239 14.627 6.344 -14.188
-ATOM 478 HW WAT 239 15.014 6.083 -13.868
-ATOM 479 OW WAT 240 10.475 -0.933 -5.074
-ATOM 480 HW WAT 240 10.538 -0.374 -5.123
-ATOM 481 OW WAT 241 14.352 12.479 -4.087
-ATOM 482 HW WAT 241 14.361 11.917 -4.138
-ATOM 483 OW WAT 242 -11.851 6.733 -2.208
-ATOM 484 HW WAT 242 -11.306 6.859 -2.289
-ATOM 485 OW WAT 243 -13.148 8.226 -7.977
-ATOM 486 HW WAT 243 -13.579 8.549 -7.805
-ATOM 487 OW WAT 244 -13.079 6.080 -9.761
-ATOM 488 HW WAT 244 -13.609 6.245 -9.659
-ATOM 489 OW WAT 245 -11.327 8.147 -5.168
-ATOM 490 HW WAT 245 -10.780 8.156 -5.310
-ATOM 491 OW WAT 246 -5.707 7.485 -5.245
-ATOM 492 HW WAT 246 -5.164 7.379 -5.361
-ATOM 493 OW WAT 247 -6.972 11.737 -11.475
-ATOM 494 HW WAT 247 -7.078 11.815 -12.025
-ATOM 495 OW WAT 248 -10.350 4.604 -10.031
-ATOM 496 HW WAT 248 -10.316 4.927 -9.569
-ATOM 497 OW WAT 249 -2.788 -14.339 -5.193
-ATOM 498 HW WAT 249 -3.305 -14.374 -4.968
-ATOM 499 OW WAT 250 -3.373 7.057 -3.180
-ATOM 500 HW WAT 250 -2.822 7.010 -3.068
-ATOM 501 OW WAT 251 0.811 8.246 -10.036
-ATOM 502 HW WAT 251 0.258 8.347 -9.981
-ATOM 503 OW WAT 252 -5.838 10.328 -6.473
-ATOM 504 HW WAT 252 -5.700 10.425 -7.012
-ATOM 505 OW WAT 253 -0.556 11.704 -2.243
-ATOM 506 HW WAT 253 -0.163 11.393 -2.504
-ATOM 507 OW WAT 254 1.114 5.193 -9.693
-ATOM 508 HW WAT 254 1.116 5.455 -9.193
-ATOM 509 OW WAT 255 5.225 3.566 -7.739
-ATOM 510 HW WAT 255 5.784 3.484 -7.714
-ATOM 511 OW WAT 256 -1.474 3.427 -9.228
-ATOM 512 HW WAT 256 -2.015 3.324 -9.355
-ATOM 513 OW WAT 257 -0.158 4.871 -6.377
-ATOM 514 HW WAT 257 -0.614 4.752 -6.689
-ATOM 515 OW WAT 258 9.147 5.117 -4.630
-ATOM 516 HW WAT 258 9.506 5.217 -4.206
-ATOM 517 OW WAT 259 1.865 5.548 -4.338
-ATOM 518 HW WAT 259 1.934 5.240 -4.807
-ATOM 519 OW WAT 260 4.192 3.564 -10.700
-ATOM 520 HW WAT 260 4.575 3.852 -10.401
-ATOM 521 OW WAT 261 7.865 11.414 -3.746
-ATOM 522 HW WAT 261 7.707 10.905 -3.557
-ATOM 523 OW WAT 262 13.682 7.134 -10.122
-ATOM 524 HW WAT 262 13.213 7.444 -10.172
-ATOM 525 OW WAT 263 -14.137 10.514 -6.558
-ATOM 526 HW WAT 263 -14.596 10.811 -6.414
-ATOM 527 OW WAT 264 10.582 8.079 -12.145
-ATOM 528 HW WAT 264 10.592 7.586 -12.422
-ATOM 529 OW WAT 265 12.386 -14.736 -8.040
-ATOM 530 HW WAT 265 12.560 -14.273 -8.313
-ATOM 531 OW WAT 266 -10.104 7.766 -8.658
-ATOM 532 HW WAT 266 -10.549 8.112 -8.626
-ATOM 533 OW WAT 267 -9.730 13.715 -9.192
-ATOM 534 HW WAT 267 -9.859 14.129 -8.831
-ATOM 535 OW WAT 268 -13.372 13.677 -6.915
-ATOM 536 HW WAT 268 -13.572 14.143 -6.665
-ATOM 537 OW WAT 269 -7.167 -14.316 -5.750
-ATOM 538 HW WAT 269 -6.713 -14.003 -5.872
-ATOM 539 OW WAT 270 -1.522 14.866 -7.839
-ATOM 540 HW WAT 270 -1.861 14.678 -7.428
-ATOM 541 OW WAT 271 -12.282 13.897 -12.042
-ATOM 542 HW WAT 271 -11.778 13.648 -11.984
-ATOM 543 OW WAT 272 -6.917 11.998 -8.631
-ATOM 544 HW WAT 272 -7.188 12.181 -9.092
-ATOM 545 OW WAT 273 -2.709 11.737 -7.063
-ATOM 546 HW WAT 273 -2.177 11.781 -6.877
-ATOM 547 OW WAT 274 -3.244 8.416 -6.838
-ATOM 548 HW WAT 274 -3.001 8.728 -7.242
-ATOM 549 OW WAT 275 -0.127 12.372 -6.255
-ATOM 550 HW WAT 275 0.226 12.435 -5.819
-ATOM 551 OW WAT 276 -1.807 9.196 -10.742
-ATOM 552 HW WAT 276 -1.978 9.688 -10.961
-ATOM 553 OW WAT 277 2.785 10.767 -6.381
-ATOM 554 HW WAT 277 3.078 10.934 -5.927
-ATOM 555 OW WAT 278 3.414 8.446 -4.353
-ATOM 556 HW WAT 278 3.585 7.909 -4.397
-ATOM 557 OW WAT 279 0.074 13.900 14.436
-ATOM 558 HW WAT 279 0.615 13.744 14.386
-ATOM 559 OW WAT 280 -0.429 7.666 -4.596
-ATOM 560 HW WAT 280 -0.060 7.258 -4.465
-ATOM 561 OW WAT 281 5.349 8.485 -7.112
-ATOM 562 HW WAT 281 5.619 8.804 -7.492
-ATOM 563 OW WAT 282 3.071 6.277 -7.739
-ATOM 564 HW WAT 282 3.532 6.592 -7.651
-ATOM 565 OW WAT 283 4.919 13.559 -7.453
-ATOM 566 HW WAT 283 4.843 14.097 -7.297
-ATOM 567 OW WAT 284 5.148 11.288 -11.111
-ATOM 568 HW WAT 284 4.781 10.866 -11.036
-ATOM 569 OW WAT 285 9.379 -13.845 -9.126
-ATOM 570 HW WAT 285 9.736 -13.776 -9.557
-ATOM 571 OW WAT 286 12.439 11.179 -7.082
-ATOM 572 HW WAT 286 12.068 11.132 -7.505
-ATOM 573 OW WAT 287 14.095 12.437 -8.923
-ATOM 574 HW WAT 287 13.911 12.950 -8.775
-ATOM 575 OW WAT 288 6.522 10.959 -8.161
-ATOM 576 HW WAT 288 6.573 11.518 -8.097
-ATOM 577 OW WAT 289 -13.282 -13.251 -2.883
-ATOM 578 HW WAT 289 -13.738 -12.968 -2.707
-ATOM 579 OW WAT 290 -9.950 -13.974 -1.285
-ATOM 580 HW WAT 290 -10.115 -13.881 -0.753
-ATOM 581 OW WAT 291 -11.437 -11.413 -0.569
-ATOM 582 HW WAT 291 -11.868 -11.157 -0.828
-ATOM 583 OW WAT 292 -11.882 12.830 1.829
-ATOM 584 HW WAT 292 -12.021 13.337 1.623
-ATOM 585 OW WAT 293 -5.517 -7.079 -2.249
-ATOM 586 HW WAT 293 -5.453 -7.632 -2.345
-ATOM 587 OW WAT 294 -6.417 -9.797 -1.589
-ATOM 588 HW WAT 294 -6.683 -10.288 -1.502
-ATOM 589 OW WAT 295 -10.902 -13.718 -7.456
-ATOM 590 HW WAT 295 -11.162 -13.633 -6.962
-ATOM 591 OW WAT 296 -10.702 -12.653 -4.642
-ATOM 592 HW WAT 296 -10.868 -13.058 -4.284
-ATOM 593 OW WAT 297 -0.379 -9.520 -1.078
-ATOM 594 HW WAT 297 -0.089 -9.530 -1.562
-ATOM 595 OW WAT 298 -1.980 -14.594 -1.605
-ATOM 596 HW WAT 298 -2.218 -14.082 -1.617
-ATOM 597 OW WAT 299 -0.727 -12.212 -3.544
-ATOM 598 HW WAT 299 -0.798 -11.945 -4.036
-ATOM 599 OW WAT 300 -4.002 -10.834 -5.020
-ATOM 600 HW WAT 300 -4.327 -10.738 -4.568
-ATOM 601 OW WAT 301 -1.213 -7.964 -5.434
-ATOM 602 HW WAT 301 -0.999 -8.251 -5.871
-ATOM 603 OW WAT 302 4.249 -12.686 -2.101
-ATOM 604 HW WAT 302 3.823 -13.017 -1.933
-ATOM 605 OW WAT 303 2.159 -12.098 -4.895
-ATOM 606 HW WAT 303 1.596 -12.068 -4.932
-ATOM 607 OW WAT 304 2.730 14.591 -2.655
-ATOM 608 HW WAT 304 2.779 14.031 -2.718
-ATOM 609 OW WAT 305 10.156 -10.611 -0.819
-ATOM 610 HW WAT 305 10.435 -11.076 -0.977
-ATOM 611 OW WAT 306 9.127 13.940 -5.518
-ATOM 612 HW WAT 306 9.385 13.462 -5.361
-ATOM 613 OW WAT 307 7.066 -9.811 -9.207
-ATOM 614 HW WAT 307 7.186 -9.530 -8.732
-ATOM 615 OW WAT 308 4.417 12.505 -4.752
-ATOM 616 HW WAT 308 4.894 12.807 -4.769
-ATOM 617 OW WAT 309 10.540 -13.663 -0.152
-ATOM 618 HW WAT 309 10.461 -14.222 -0.165
-ATOM 619 OW WAT 310 -14.273 13.791 -1.231
-ATOM 620 HW WAT 310 -13.806 13.704 -1.537
-ATOM 621 OW WAT 311 10.970 -12.059 -2.936
-ATOM 622 HW WAT 311 10.799 -12.433 -3.323
-ATOM 623 OW WAT 312 8.114 -13.079 -5.501
-ATOM 624 HW WAT 312 8.157 -13.559 -5.207
-ATOM 625 OW WAT 313 13.332 -6.480 1.111
-ATOM 626 HW WAT 313 13.230 -6.598 1.654
-ATOM 627 OW WAT 314 -12.968 -7.391 -2.669
-ATOM 628 HW WAT 314 -12.901 -6.840 -2.565
-ATOM 629 OW WAT 315 14.011 -5.104 -1.406
-ATOM 630 HW WAT 315 14.293 -5.434 -1.044
-ATOM 631 OW WAT 316 -13.193 -10.319 -2.605
-ATOM 632 HW WAT 316 -13.496 -9.842 -2.595
-ATOM 633 OW WAT 317 -8.748 -6.371 -1.289
-ATOM 634 HW WAT 317 -8.282 -6.690 -1.314
-ATOM 635 OW WAT 318 -9.283 -8.967 -2.217
-ATOM 636 HW WAT 318 -8.969 -9.228 -2.607
-ATOM 637 OW WAT 319 -6.777 -3.601 -2.340
-ATOM 638 HW WAT 319 -6.517 -4.064 -2.148
-ATOM 639 OW WAT 320 -13.487 -13.187 -6.147
-ATOM 640 HW WAT 320 -13.563 -12.707 -5.858
-ATOM 641 OW WAT 321 -3.381 -4.301 -1.603
-ATOM 642 HW WAT 321 -3.929 -4.397 -1.702
-ATOM 643 OW WAT 322 -2.682 -9.291 0.797
-ATOM 644 HW WAT 322 -2.214 -9.121 0.531
-ATOM 645 OW WAT 323 4.769 -7.656 2.288
-ATOM 646 HW WAT 323 4.987 -7.211 2.015
-ATOM 647 OW WAT 324 -3.955 -7.398 -4.780
-ATOM 648 HW WAT 324 -3.920 -7.015 -5.194
-ATOM 649 OW WAT 325 2.284 -6.600 -1.469
-ATOM 650 HW WAT 325 1.804 -6.341 -1.616
-ATOM 651 OW WAT 326 1.919 -9.930 -2.473
-ATOM 652 HW WAT 326 2.465 -9.817 -2.382
-ATOM 653 OW WAT 327 4.560 -8.553 -0.878
-ATOM 654 HW WAT 327 4.568 -7.989 -0.900
-ATOM 655 OW WAT 328 0.333 -8.431 -7.868
-ATOM 656 HW WAT 328 0.579 -8.913 -8.028
-ATOM 657 OW WAT 329 6.148 -6.277 -0.056
-ATOM 658 HW WAT 329 6.637 -6.069 0.137
-ATOM 659 OW WAT 330 8.595 -3.608 1.072
-ATOM 660 HW WAT 330 8.709 -4.158 1.012
-ATOM 661 OW WAT 331 8.515 -10.191 -4.148
-ATOM 662 HW WAT 331 8.230 -10.525 -3.792
-ATOM 663 OW WAT 332 5.702 -11.133 -3.915
-ATOM 664 HW WAT 332 5.322 -11.350 -3.558
-ATOM 665 OW WAT 333 7.681 -4.685 -1.875
-ATOM 666 HW WAT 333 8.020 -4.716 -2.326
-ATOM 667 OW WAT 334 13.260 -9.322 -2.869
-ATOM 668 HW WAT 334 12.954 -9.156 -3.314
-ATOM 669 OW WAT 335 -13.798 2.175 1.012
-ATOM 670 HW WAT 335 -14.323 2.377 0.958
-ATOM 671 OW WAT 336 9.434 -10.967 -7.448
-ATOM 672 HW WAT 336 9.185 -11.125 -6.967
-ATOM 673 OW WAT 337 -11.115 2.094 -0.729
-ATOM 674 HW WAT 337 -11.058 2.581 -0.450
-ATOM 675 OW WAT 338 -10.999 -5.143 -2.831
-ATOM 676 HW WAT 338 -10.443 -5.233 -2.786
-ATOM 677 OW WAT 339 13.882 1.446 -4.801
-ATOM 678 HW WAT 339 14.074 0.914 -4.795
-ATOM 679 OW WAT 340 -13.888 -2.176 -0.689
-ATOM 680 HW WAT 340 -14.155 -2.587 -0.407
-ATOM 681 OW WAT 341 -2.732 1.439 -2.972
-ATOM 682 HW WAT 341 -2.631 1.902 -2.664
-ATOM 683 OW WAT 342 -4.417 -0.897 -2.501
-ATOM 684 HW WAT 342 -3.995 -0.668 -2.800
-ATOM 685 OW WAT 343 -5.374 1.269 -5.886
-ATOM 686 HW WAT 343 -5.391 1.140 -5.336
-ATOM 687 OW WAT 344 -8.596 -1.102 -2.499
-ATOM 688 HW WAT 344 -8.474 -1.643 -2.607
-ATOM 689 OW WAT 345 0.541 -0.111 -2.446
-ATOM 690 HW WAT 345 0.702 0.418 -2.332
-ATOM 691 OW WAT 346 -0.196 -4.274 1.349
-ATOM 692 HW WAT 346 -0.107 -4.497 1.861
-ATOM 693 OW WAT 347 -1.482 -1.850 -4.190
-ATOM 694 HW WAT 347 -1.100 -1.488 -3.982
-ATOM 695 OW WAT 348 -3.727 -1.140 -5.808
-ATOM 696 HW WAT 348 -3.219 -1.335 -5.963
-ATOM 697 OW WAT 349 1.375 1.693 4.218
-ATOM 698 HW WAT 349 1.721 1.767 3.777
-ATOM 699 OW WAT 350 6.474 -7.877 -4.074
-ATOM 700 HW WAT 350 6.967 -7.803 -3.810
-ATOM 701 OW WAT 351 0.013 -7.044 -2.999
-ATOM 702 HW WAT 351 -0.429 -7.112 -3.344
-ATOM 703 OW WAT 352 2.266 -3.261 -2.323
-ATOM 704 HW WAT 352 1.791 -3.039 -2.110
-ATOM 705 OW WAT 353 4.612 -3.177 -5.073
-ATOM 706 HW WAT 353 4.121 -3.213 -4.794
-ATOM 707 OW WAT 354 8.745 -6.198 -5.096
-ATOM 708 HW WAT 354 9.093 -5.855 -5.380
-ATOM 709 OW WAT 355 4.687 -0.036 -3.049
-ATOM 710 HW WAT 355 4.287 0.024 -3.443
-ATOM 711 OW WAT 356 6.128 -9.576 -6.399
-ATOM 712 HW WAT 356 6.281 -9.475 -5.865
-ATOM 713 OW WAT 357 14.525 -3.635 1.507
-ATOM 714 HW WAT 357 14.373 -3.974 1.934
-ATOM 715 OW WAT 358 -14.366 -4.748 -4.313
-ATOM 716 HW WAT 358 -14.514 -4.528 -3.814
-ATOM 717 OW WAT 359 10.275 1.769 -3.879
-ATOM 718 HW WAT 359 10.019 1.949 -3.409
-ATOM 719 OW WAT 360 11.195 -5.897 -2.273
-ATOM 720 HW WAT 360 11.315 -5.804 -2.817
-ATOM 721 OW WAT 361 -13.839 4.712 -0.714
-ATOM 722 HW WAT 361 -13.497 4.860 -1.138
-ATOM 723 OW WAT 362 -9.786 1.548 -3.304
-ATOM 724 HW WAT 362 -10.118 1.291 -2.927
-ATOM 725 OW WAT 363 -10.856 4.751 0.082
-ATOM 726 HW WAT 363 -10.730 5.240 0.337
-ATOM 727 OW WAT 364 13.418 2.895 -1.798
-ATOM 728 HW WAT 364 13.742 3.352 -1.874
-ATOM 729 OW WAT 365 -13.754 3.754 -6.828
-ATOM 730 HW WAT 365 -13.772 3.405 -7.272
-ATOM 731 OW WAT 366 -6.680 0.945 -3.425
-ATOM 732 HW WAT 366 -6.944 0.709 -2.985
-ATOM 733 OW WAT 367 -7.899 5.720 -7.926
-ATOM 734 HW WAT 367 -8.437 5.658 -7.765
-ATOM 735 OW WAT 368 -10.729 5.230 -7.043
-ATOM 736 HW WAT 368 -11.127 5.471 -6.723
-ATOM 737 OW WAT 369 -0.553 -1.341 0.570
-ATOM 738 HW WAT 369 -0.769 -1.741 0.236
-ATOM 739 OW WAT 370 2.191 -1.583 2.639
-ATOM 740 HW WAT 370 2.409 -1.694 2.129
-ATOM 741 OW WAT 371 -3.300 3.984 -4.383
-ATOM 742 HW WAT 371 -3.798 4.213 -4.522
-ATOM 743 OW WAT 372 -0.971 2.411 -0.957
-ATOM 744 HW WAT 372 -0.814 2.440 -0.415
-ATOM 745 OW WAT 373 1.792 0.969 -0.015
-ATOM 746 HW WAT 373 2.182 1.041 0.387
-ATOM 747 OW WAT 374 4.236 -0.242 0.615
-ATOM 748 HW WAT 374 4.649 -0.574 0.419
-ATOM 749 OW WAT 375 2.359 4.439 -1.007
-ATOM 750 HW WAT 375 2.610 3.933 -1.019
-ATOM 751 OW WAT 376 2.500 1.592 -3.834
-ATOM 752 HW WAT 376 2.275 2.077 -4.016
-ATOM 753 OW WAT 377 5.382 4.649 -4.292
-ATOM 754 HW WAT 377 5.933 4.550 -4.370
-ATOM 755 OW WAT 378 6.455 -1.964 -1.493
-ATOM 756 HW WAT 378 6.003 -1.878 -1.820
-ATOM 757 OW WAT 379 9.975 9.058 -4.338
-ATOM 758 HW WAT 379 10.215 8.732 -3.944
-ATOM 759 OW WAT 380 2.555 0.179 -7.528
-ATOM 760 HW WAT 380 2.088 0.488 -7.601
-ATOM 761 OW WAT 381 12.478 5.184 0.134
-ATOM 762 HW WAT 381 12.553 5.692 0.371
-ATOM 763 OW WAT 382 -12.651 0.055 2.505
-ATOM 764 HW WAT 382 -12.806 0.583 2.376
-ATOM 765 OW WAT 383 -14.338 5.873 -4.215
-ATOM 766 HW WAT 383 -13.872 5.597 -4.378
-ATOM 767 OW WAT 384 7.201 1.483 -4.670
-ATOM 768 HW WAT 384 6.667 1.304 -4.721
-ATOM 769 OW WAT 385 -9.401 6.347 -4.140
-ATOM 770 HW WAT 385 -8.895 6.454 -3.912
-ATOM 771 OW WAT 386 -13.059 3.437 -3.733
-ATOM 772 HW WAT 386 -12.795 2.940 -3.782
-ATOM 773 OW WAT 387 -13.006 9.858 -3.972
-ATOM 774 HW WAT 387 -12.519 9.657 -4.178
-ATOM 775 OW WAT 388 13.054 9.573 -4.002
-ATOM 776 HW WAT 388 13.150 9.119 -3.681
-ATOM 777 OW WAT 389 -10.113 10.636 -3.568
-ATOM 778 HW WAT 389 -9.692 10.637 -3.945
-ATOM 779 OW WAT 390 -7.224 5.265 0.433
-ATOM 780 HW WAT 390 -6.693 5.071 0.419
-ATOM 781 OW WAT 391 -9.965 7.537 -0.344
-ATOM 782 HW WAT 391 -9.812 8.031 -0.115
-ATOM 783 OW WAT 392 -6.114 11.071 -0.299
-ATOM 784 HW WAT 392 -6.430 10.920 -0.742
-ATOM 785 OW WAT 393 2.009 7.230 -1.733
-ATOM 786 HW WAT 393 1.735 6.738 -1.768
-ATOM 787 OW WAT 394 -4.636 5.472 2.694
-ATOM 788 HW WAT 394 -4.554 5.069 3.081
-ATOM 789 OW WAT 395 -1.119 5.407 -2.164
-ATOM 790 HW WAT 395 -1.268 5.206 -1.657
-ATOM 791 OW WAT 396 -5.392 5.731 -1.627
-ATOM 792 HW WAT 396 -4.975 5.706 -2.007
-ATOM 793 OW WAT 397 -1.849 10.256 -4.529
-ATOM 794 HW WAT 397 -1.622 9.848 -4.210
-ATOM 795 OW WAT 398 4.871 2.846 -1.643
-ATOM 796 HW WAT 398 5.310 2.751 -1.986
-ATOM 797 OW WAT 399 0.168 10.695 0.841
-ATOM 798 HW WAT 399 -0.108 11.162 0.684
-ATOM 799 OW WAT 400 6.897 4.712 -0.439
-ATOM 800 HW WAT 400 6.961 4.580 0.106
-ATOM 801 OW WAT 401 1.931 10.607 -3.087
-ATOM 802 HW WAT 401 2.341 10.395 -3.414
-ATOM 803 OW WAT 402 7.756 7.067 -2.411
-ATOM 804 HW WAT 402 7.376 6.805 -2.084
-ATOM 805 OW WAT 403 4.388 11.655 -1.366
-ATOM 806 HW WAT 403 4.809 11.564 -1.732
-ATOM 807 OW WAT 404 4.910 6.763 -1.792
-ATOM 808 HW WAT 404 4.504 6.382 -1.699
-ATOM 809 OW WAT 405 8.020 9.667 -0.349
-ATOM 810 HW WAT 405 8.149 10.155 -0.603
-ATOM 811 OW WAT 406 13.618 7.664 -2.117
-ATOM 812 HW WAT 406 14.015 7.280 -2.236
-ATOM 813 OW WAT 407 11.097 12.290 -4.203
-ATOM 814 HW WAT 407 11.130 11.774 -4.432
-ATOM 815 OW WAT 408 13.625 10.928 -1.187
-ATOM 816 HW WAT 408 14.138 10.691 -1.202
-ATOM 817 OW WAT 409 -12.907 10.728 -0.665
-ATOM 818 HW WAT 409 -12.344 10.760 -0.706
-ATOM 819 OW WAT 410 -8.874 12.093 2.667
-ATOM 820 HW WAT 410 -9.007 11.888 3.176
-ATOM 821 OW WAT 411 -9.944 10.716 -9.652
-ATOM 822 HW WAT 411 -10.412 11.008 -9.775
-ATOM 823 OW WAT 412 -11.209 11.193 -6.948
-ATOM 824 HW WAT 412 -11.765 11.138 -7.032
-ATOM 825 OW WAT 413 -8.486 11.959 -6.002
-ATOM 826 HW WAT 413 -8.562 11.605 -6.435
-ATOM 827 OW WAT 414 -3.132 -11.940 -1.193
-ATOM 828 HW WAT 414 -3.116 -11.430 -0.951
-ATOM 829 OW WAT 415 -3.251 -9.344 -2.670
-ATOM 830 HW WAT 415 -3.281 -8.955 -3.079
-ATOM 831 OW WAT 416 -9.396 14.062 -4.312
-ATOM 832 HW WAT 416 -9.004 13.946 -4.702
-ATOM 833 OW WAT 417 -5.852 -12.257 -0.177
-ATOM 834 HW WAT 417 -5.998 -12.774 -0.001
-ATOM 835 OW WAT 418 -5.435 10.036 -2.765
-ATOM 836 HW WAT 418 -5.036 10.062 -3.164
-ATOM 837 OW WAT 419 -3.388 12.524 -2.724
-ATOM 838 HW WAT 419 -3.001 12.408 -2.330
-ATOM 839 OW WAT 420 -2.853 5.115 0.379
-ATOM 840 HW WAT 420 -2.956 5.266 0.914
-ATOM 841 OW WAT 421 3.441 -10.663 1.553
-ATOM 842 HW WAT 421 3.370 -10.109 1.471
-ATOM 843 OW WAT 422 1.210 -12.427 -0.857
-ATOM 844 HW WAT 422 1.045 -12.857 -1.184
-ATOM 845 OW WAT 423 5.590 14.073 -2.625
-ATOM 846 HW WAT 423 5.869 14.550 -2.745
-ATOM 847 OW WAT 424 2.270 13.075 0.031
-ATOM 848 HW WAT 424 2.740 12.894 -0.226
-ATOM 849 OW WAT 425 9.898 14.062 -2.156
-ATOM 850 HW WAT 425 10.252 13.636 -2.266
-ATOM 851 OW WAT 426 6.240 7.478 0.862
-ATOM 852 HW WAT 426 6.430 7.987 0.706
-ATOM 853 OW WAT 427 6.045 9.511 -2.802
-ATOM 854 HW WAT 427 6.145 9.056 -2.482
-ATOM 855 OW WAT 428 2.870 9.313 0.109
-ATOM 856 HW WAT 428 2.545 9.414 -0.342
-ATOM 857 OW WAT 429 14.540 -13.458 0.780
-ATOM 858 HW WAT 429 14.286 -13.280 0.308
-ATOM 859 OW WAT 430 12.237 13.912 -0.670
-ATOM 860 HW WAT 430 12.800 13.870 -0.647
-ATOM 861 OW WAT 431 11.134 -13.022 -5.717
-ATOM 862 HW WAT 431 11.327 -13.550 -5.653
-ATOM 863 OW WAT 432 12.993 -14.687 -4.044
-ATOM 864 HW WAT 432 13.200 -15.192 -3.898
-ATOM 865 OW WAT 433 -12.958 -11.162 2.050
-ATOM 866 HW WAT 433 -12.768 -10.715 2.340
-ATOM 867 OW WAT 434 -9.158 -11.891 1.499
-ATOM 868 HW WAT 434 -9.276 -12.300 1.871
-ATOM 869 OW WAT 435 14.434 -8.506 3.074
-ATOM 870 HW WAT 435 14.439 -9.006 3.336
-ATOM 871 OW WAT 436 -11.713 11.633 5.331
-ATOM 872 HW WAT 436 -11.386 11.395 4.936
-ATOM 873 OW WAT 437 -8.932 -6.776 2.101
-ATOM 874 HW WAT 437 -8.951 -6.864 1.543
-ATOM 875 OW WAT 438 -5.546 -7.544 1.183
-ATOM 876 HW WAT 438 -5.474 -8.038 1.446
-ATOM 877 OW WAT 439 -4.010 -9.570 3.163
-ATOM 878 HW WAT 439 -3.536 -9.287 3.041
-ATOM 879 OW WAT 440 -7.698 -3.743 3.225
-ATOM 880 HW WAT 440 -8.198 -3.497 3.132
-ATOM 881 OW WAT 441 -1.108 -13.102 4.503
-ATOM 882 HW WAT 441 -1.090 -13.666 4.524
-ATOM 883 OW WAT 442 -1.275 13.457 0.286
-ATOM 884 HW WAT 442 -1.224 13.556 -0.268
-ATOM 885 OW WAT 443 1.958 -8.262 1.427
-ATOM 886 HW WAT 443 1.474 -7.975 1.377
-ATOM 887 OW WAT 444 -2.340 -12.392 1.893
-ATOM 888 HW WAT 444 -2.048 -11.979 1.641
-ATOM 889 OW WAT 445 3.824 13.872 5.082
-ATOM 890 HW WAT 445 4.194 13.760 5.493
-ATOM 891 OW WAT 446 -1.770 14.081 5.889
-ATOM 892 HW WAT 446 -2.007 14.050 6.401
-ATOM 893 OW WAT 447 6.462 -10.982 -0.337
-ATOM 894 HW WAT 447 6.005 -10.671 -0.458
-ATOM 895 OW WAT 448 0.542 -14.395 1.669
-ATOM 896 HW WAT 448 0.636 -14.927 1.833
-ATOM 897 OW WAT 449 7.852 -13.520 7.040
-ATOM 898 HW WAT 449 8.220 -13.861 6.781
-ATOM 899 OW WAT 450 8.936 -12.190 1.614
-ATOM 900 HW WAT 450 9.064 -11.909 1.141
-ATOM 901 OW WAT 451 8.576 -7.998 -1.979
-ATOM 902 HW WAT 451 9.027 -7.658 -1.988
-ATOM 903 OW WAT 452 7.465 -12.884 -2.411
-ATOM 904 HW WAT 452 7.503 -12.852 -1.848
-ATOM 905 OW WAT 453 13.322 -13.920 3.694
-ATOM 906 HW WAT 453 13.836 -14.138 3.782
-ATOM 907 OW WAT 454 -12.013 -13.958 1.330
-ATOM 908 HW WAT 454 -12.417 -13.585 1.458
-ATOM 909 OW WAT 455 11.212 -8.264 1.781
-ATOM 910 HW WAT 455 11.465 -8.769 1.773
-ATOM 911 OW WAT 456 13.582 -11.892 -1.508
-ATOM 912 HW WAT 456 13.242 -11.467 -1.659
-ATOM 913 OW WAT 457 -12.984 -6.192 2.766
-ATOM 914 HW WAT 457 -12.933 -6.583 3.169
-ATOM 915 OW WAT 458 -14.452 -11.053 4.642
-ATOM 916 HW WAT 458 -14.531 -11.355 5.112
-ATOM 917 OW WAT 459 -12.817 -5.823 -0.095
-ATOM 918 HW WAT 459 -12.502 -5.753 0.370
-ATOM 919 OW WAT 460 14.675 -8.815 -0.199
-ATOM 920 HW WAT 460 14.234 -8.463 -0.228
-ATOM 921 OW WAT 461 -5.919 -5.015 0.110
-ATOM 922 HW WAT 461 -5.860 -5.531 0.332
-ATOM 923 OW WAT 462 -6.246 -6.694 3.964
-ATOM 924 HW WAT 462 -6.764 -6.519 4.105
-ATOM 925 OW WAT 463 -6.158 -1.719 1.882
-ATOM 926 HW WAT 463 -6.608 -2.020 2.045
-ATOM 927 OW WAT 464 -11.096 -8.679 0.502
-ATOM 928 HW WAT 464 -11.002 -8.661 -0.055
-ATOM 929 OW WAT 465 -1.221 -4.791 4.864
-ATOM 930 HW WAT 465 -1.315 -4.414 5.274
-ATOM 931 OW WAT 466 3.078 -10.659 5.121
-ATOM 932 HW WAT 466 2.872 -11.116 4.861
-ATOM 933 OW WAT 467 -0.831 -10.146 4.317
-ATOM 934 HW WAT 467 -0.551 -10.528 4.008
-ATOM 935 OW WAT 468 -4.412 -10.337 6.204
-ATOM 936 HW WAT 468 -4.571 -9.851 5.964
-ATOM 937 OW WAT 469 2.666 -7.794 4.809
-ATOM 938 HW WAT 469 2.873 -8.181 4.454
-ATOM 939 OW WAT 470 5.985 -7.794 5.718
-ATOM 940 HW WAT 470 5.658 -7.354 5.852
-ATOM 941 OW WAT 471 5.894 -4.878 3.154
-ATOM 942 HW WAT 471 6.349 -4.909 3.488
-ATOM 943 OW WAT 472 6.148 -10.287 2.996
-ATOM 944 HW WAT 472 6.060 -9.780 2.763
-ATOM 945 OW WAT 473 8.423 -6.985 2.943
-ATOM 946 HW WAT 473 8.723 -7.376 2.665
-ATOM 947 OW WAT 474 8.586 -10.979 4.491
-ATOM 948 HW WAT 474 8.289 -10.873 4.022
-ATOM 949 OW WAT 475 7.865 -2.075 4.586
-ATOM 950 HW WAT 475 7.738 -1.530 4.511
-ATOM 951 OW WAT 476 8.431 -8.865 0.742
-ATOM 952 HW WAT 476 8.604 -9.056 0.239
-ATOM 953 OW WAT 477 12.342 -4.530 7.464
-ATOM 954 HW WAT 477 11.864 -4.596 7.170
-ATOM 955 OW WAT 478 -11.714 -10.096 6.468
-ATOM 956 HW WAT 478 -11.265 -10.030 6.131
-ATOM 957 OW WAT 479 12.795 -4.731 3.758
-ATOM 958 HW WAT 479 12.349 -4.824 4.093
-ATOM 959 OW WAT 480 9.774 -6.098 0.211
-ATOM 960 HW WAT 480 10.269 -6.371 0.211
-ATOM 961 OW WAT 481 -8.783 3.317 2.200
-ATOM 962 HW WAT 481 -9.121 3.769 2.176
-ATOM 963 OW WAT 482 -10.163 -3.300 0.902
-ATOM 964 HW WAT 482 -10.092 -2.742 0.845
-ATOM 965 OW WAT 483 -10.023 1.930 -7.366
-ATOM 966 HW WAT 483 -10.534 1.701 -7.292
-ATOM 967 OW WAT 484 11.541 -3.388 -0.202
-ATOM 968 HW WAT 484 11.943 -3.575 -0.553
-ATOM 969 OW WAT 485 -9.056 -1.077 2.359
-ATOM 970 HW WAT 485 -9.295 -0.578 2.245
-ATOM 971 OW WAT 486 -3.935 -0.719 3.708
-ATOM 972 HW WAT 486 -3.983 -0.720 3.145
-ATOM 973 OW WAT 487 -4.086 -0.156 0.582
-ATOM 974 HW WAT 487 -4.302 -0.671 0.666
-ATOM 975 OW WAT 488 -7.549 1.257 -0.401
-ATOM 976 HW WAT 488 -8.072 1.238 -0.187
-ATOM 977 OW WAT 489 -0.143 -1.814 4.115
-ATOM 978 HW WAT 489 0.365 -1.673 3.912
-ATOM 979 OW WAT 490 -0.030 -4.092 8.802
-ATOM 980 HW WAT 490 0.211 -4.566 8.613
-ATOM 981 OW WAT 491 -4.656 -4.217 3.527
-ATOM 982 HW WAT 491 -5.019 -4.021 3.913
-ATOM 983 OW WAT 492 -3.101 -2.613 1.442
-ATOM 984 HW WAT 492 -3.131 -3.169 1.539
-ATOM 985 OW WAT 493 0.288 -6.827 3.343
-ATOM 986 HW WAT 493 -0.066 -6.952 3.766
-ATOM 987 OW WAT 494 5.780 -5.079 6.882
-ATOM 988 HW WAT 494 5.962 -4.551 6.966
-ATOM 989 OW WAT 495 5.863 0.640 3.227
-ATOM 990 HW WAT 495 5.927 0.122 3.442
-ATOM 991 OW WAT 496 3.825 -3.972 1.361
-ATOM 992 HW WAT 496 3.748 -4.306 1.810
-ATOM 993 OW WAT 497 6.876 -1.270 1.255
-ATOM 994 HW WAT 497 7.110 -1.747 1.063
***The diff for this file has been truncated for email.***
=======================================
***Additional files exist in this changeset.***

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