NanaoEngineer-1 changes...
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Godzilla1138
Jul 26, 2011, 12:25:14 AM7/26/11
to nanoengineer-dev
Hi,
I have been working to modify NanoEngineer-1 to include many force
fields the user can select from. The goal is to allow the user to draw
a system of molecules for molecular dynamics simulation. I have
selected COMPASS as the first force field and want to add others
sometime (e.g. DREIDING). I am also working on interfacing LAMMPS into
the NanoEngineer-1 kinda like how GROMACS is interfaced.
I was wondering if anyone was thinking of cleaning up the code base to
replace he deprecated Python packages? and possibly moving on to
Python 3? Obviously this would not be easy.
I have been able to take my changes and stuff them back into the
library.rar file and put it in the right directory to access my new
functionality. I was looking at how to do this for the Mac and need to
learn more about how this works. I haven't touched Linux yet. Would be
a great step forward to run and debug on Linux.
Windows 7 SP1 breaks the installable version of NE1 as well as the
development environment. I haven't nailed down why. I have
successfully setup the development environment on XP/Vista/Widows 7 so
far along with running the application from install. One XP
development environment had a problem with canvas objects not
displaying - probably my Nvida GTO 7950 cards. They were crap from the
beginning and a BIOS update made them worse.
How active is this group?
I have been working to modify NanoEngineer-1 to include many force
fields the user can select from. The goal is to allow the user to draw
a system of molecules for molecular dynamics simulation. I have
selected COMPASS as the first force field and want to add others
sometime (e.g. DREIDING). I am also working on interfacing LAMMPS into
the NanoEngineer-1 kinda like how GROMACS is interfaced.
I was wondering if anyone was thinking of cleaning up the code base to
replace he deprecated Python packages? and possibly moving on to
Python 3? Obviously this would not be easy.
I have been able to take my changes and stuff them back into the
library.rar file and put it in the right directory to access my new
functionality. I was looking at how to do this for the Mac and need to
learn more about how this works. I haven't touched Linux yet. Would be
a great step forward to run and debug on Linux.
Windows 7 SP1 breaks the installable version of NE1 as well as the
development environment. I haven't nailed down why. I have
successfully setup the development environment on XP/Vista/Widows 7 so
far along with running the application from install. One XP
development environment had a problem with canvas objects not
displaying - probably my Nvida GTO 7950 cards. They were crap from the
beginning and a BIOS update made them worse.
How active is this group?
Bryan Bishop
Jul 26, 2011, 12:28:09 AM7/26/11
to nanoengi...@googlegroups.com, Bryan Bishop, Godzilla1138
On Mon, Jul 25, 2011 at 11:25 PM, Godzilla1138 wrote:
How active is this group?
--
- Bryan
http://heybryan.org/
1 512 203 0507
Vasilii Artyukhov
Jul 26, 2011, 12:11:47 PM7/26/11
to nanoengi...@googlegroups.com
Hi!
What you describe is just wonderful. LAMMPS is absolutely perfect for the task, in fact I was suggesting to make the transition several months ago. I work a lot with this code right now, and it is really flexible for various types of external constraints, forces, steered MD etc., so the least I can offer you is help with implementing various anchors/jigs/etc., as well as forcefields.
By the way, how do you get hold of the COMPASS parameters? Accelrys is trying to keep them secret...
All the best,
Vasya
PS: I can confirm the problem with Win7, so for now I can't run NE1 on the machines I have any more; a Linux build would be *most appreciated* - anyone?
Tom
Jul 26, 2011, 12:15:49 PM7/26/11
to nanoengi...@googlegroups.com, Bryan Bishop, Godzilla1138
But I think it could become more active with projects like this
Tom
Tom
Bruce Allen
Jul 27, 2011, 3:06:06 PM7/27/11
to nanoengi...@googlegroups.com
Hi, Vasya,
I am using published values.
Bruce
I am using published values.
Bruce
Vasilii Artyukhov
Jul 27, 2011, 3:30:55 PM7/27/11
to nanoengi...@googlegroups.com
Could you please point me to the publication?
Bruce Allen
Jul 29, 2011, 12:29:24 AM7/29/11
to nanoengi...@googlegroups.com
Vasya,
I'm sorry to say that the COMPASS data I am using is published in technical journals and are referenced
on the Accelrys website. There sites reference the specific papers. The trick is to find a source of the papers.
I have access through my university. I also bound to not provide copies of the papers to anyone since that is a
copyright violation.
MCCCS Towhee is an open source package that has some COMPASS force field data in it. The author got it from published sources. I believe PCFF force field data is in the package too. The PCFF and COMPASS coefs are interchangeable AFAIK.
I hope this helps,
Bruce
I'm sorry to say that the COMPASS data I am using is published in technical journals and are referenced
on the Accelrys website. There sites reference the specific papers. The trick is to find a source of the papers.
I have access through my university. I also bound to not provide copies of the papers to anyone since that is a
copyright violation.
MCCCS Towhee is an open source package that has some COMPASS force field data in it. The author got it from published sources. I believe PCFF force field data is in the package too. The PCFF and COMPASS coefs are interchangeable AFAIK.
I hope this helps,
Bruce
On Tue, Jul 26, 2011 at 10:11 AM, Vasilii Artyukhov <darth...@gmail.com> wrote:
Vasilii Artyukhov
Jul 29, 2011, 12:57:50 AM7/29/11
to nanoengi...@googlegroups.com
Thanks, but could you please point me to the actual papers? Back when I was researching literature about COMPASS, I was only able to find papers with performance benchmarks of the forcefield but without the actual parameters. Our group also has a license for Materials Studio, but its COMPASS parameters files are not in a human-readable format. I'm not claiming to have researched *all* possible options but from what I've seen, Accelrys seem to hold on to the parameter set (which makes sense commercially), and that's why I'm so curious about where exactly do you get the parameters.
Thanks in advance,
Vasya
Bruce Allen
Aug 4, 2011, 10:07:46 PM8/4/11
to nanoengi...@googlegroups.com
I hope these links help. Sorry it took so long to respond.
The parameters are in the papers below.
http://www.sciencedirect.com/science/article/pii/S1089315698000427
http://pubs.acs.org/doi/abs/10.1021/jp980939v <=== Good one for organics
http://lammps.sandia.gov/threads/pdff82gVKbXDz.pdf <=== PDF of the above article located at Sandia
http://pubs.acs.org/doi/abs/10.1021/jp991786u
http://msewww.engin.umich.edu:81/people/milty/jihua/jp991786u-compass2.pdf <=== Same as above in PDF
http://onlinelibrary.wiley.com/doi/10.1002/jcc.10316/full
http://pubs.acs.org/doi/abs/10.1021/jp992913p
http://www.sklogwiki.org/SklogWiki/index.php/COMPASS_force_field <=== COMPASS force field details and references all COMPASS papers
http://www.ncbi.nlm.nih.gov/pubmed/14634994
http://accelrys.com/products/datasheets/compass.pdf <=== "owner's" manual I referred to prior that references the papers above.
http://towhee.sourceforge.net/forcefields/compass.html <=== you have to download the software and dig around in the files to find the
published parameters
The parameters are in the papers below.
http://www.sciencedirect.com/science/article/pii/S1089315698000427
http://pubs.acs.org/doi/abs/10.1021/jp980939v <=== Good one for organics
http://lammps.sandia.gov/threads/pdff82gVKbXDz.pdf <=== PDF of the above article located at Sandia
http://pubs.acs.org/doi/abs/10.1021/jp991786u
http://msewww.engin.umich.edu:81/people/milty/jihua/jp991786u-compass2.pdf <=== Same as above in PDF
http://onlinelibrary.wiley.com/doi/10.1002/jcc.10316/full
http://pubs.acs.org/doi/abs/10.1021/jp992913p
http://www.sklogwiki.org/SklogWiki/index.php/COMPASS_force_field <=== COMPASS force field details and references all COMPASS papers
http://www.ncbi.nlm.nih.gov/pubmed/14634994
http://accelrys.com/products/datasheets/compass.pdf <=== "owner's" manual I referred to prior that references the papers above.
http://towhee.sourceforge.net/forcefields/compass.html <=== you have to download the software and dig around in the files to find the
published parameters
Vasilii Artyukhov
Aug 5, 2011, 12:00:24 PM8/5/11
to nanoengi...@googlegroups.com
Yep, seems like I should have paid more attention, the params are indeed published. Thank you Bruce!
And as I said before, I am more than willing to provide all the assistance I can on the LAMMPS side.
Bruce Allen
Aug 7, 2011, 5:25:30 AM8/7/11
to nanoengi...@googlegroups.com
You are not alone. I had to read those tables a few times to really get a grasp on the parameters.
I appreciate your assistance with LAMMPS. I'm attending the LAMMPS workshop this week in Albuquerque NM.
I recently created a system of 1000 water molecules using NanoEngineer-1 and was able to run the molecular mechanics
in NanoEngineer-1 as a phase 1 approach to minimizing the energy of the system. I then used another program I modified to
generate a LAMMPS input file. I ran NPT for 100,000 timesteps (1 femtosecond step) and another 100,000 of NVT using the same timestep. I haven't plotted the position data for a single water molecule yet, but might get to it tomorrow. I did plot some of the thermo data for 50,000 steps for NPT and the temperature varies due to the Nose-Hoover thermostat by about 10 Kelvins. The pressure continues to vary by 3 atmospheres! I have attached the LAMMPS files for review. I was hoping the pressure would stablize in the NPT run and then the NVT run would give me the "equilibrium run" I need to watch the movement of the water. I hope to do this same type of experiment with lots of polymer and a few water molecules. I was hoping to run the 100 water molecule system in NanoEngineer-1 using its integrated GROMACS engine and compare the results with LAMMPS.
%%%%%%%%%%%%%%%%%%%%%%%%% LAMMPS control file %%%%%%%%%%%%%%%%%%%%%%%%%
#water
units real
atom_style full
pair_style lj/class2/coul/long 8.0 10.0
bond_style class2
angle_style class2
kspace_style pppm 0.0001
read_data water1000ex.lammps05
timestep 1.0
thermo_style multi
thermo 1000
group hoh molecule 399
fix 1 all box/relax iso 1.0 vmax 0.001
fix 2 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 100.0 tchain 1 pchain 1
compute mymsd hoh msd com yes
variable msdx equal "c_mymsd[1]"
variable msdy equal "c_mymsd[2]"
variable msdz equal "c_mymsd[3]"
variable msdtot equal "c_mymsd[4]"
variable timestep equal "step"
fix mymsd hoh ave/time 1 1 1 c_mymsd[4] file watermsd
fix 3 all print 10 "${timestep} ${msdx} ${msdy} ${msdz} ${msdtot}" screen no file claude title "STUFF"
dump 1 hoh atom 10 dump.water
dump 2 hoh atom 10 dump2.water
minimize 1.0e-8 1.0e-10 10000000 10000000
run 100000
fix 4 all nvt temp 300.0 300.0 100.0 tchain 1
run 100000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
LAMMPS 2005 data file for C:\winlaamps\water1000e
3300 atoms
2200 bonds
1100 angles
2 atom types
1 bond types
1 angle types
-152.686000000 156.568000000 xlo xhi
-83.280000000 106.091000000 ylo yhi
-100.000000000 100.000000000 zlo zhi
Masses
1 15.999400
2 1.007970
Pair Coeffs
1 0.2740000000 3.6080000000
2 0.0080000000 1.0870000000
Bond Coeffs
1 0.9700 563.2800 -1428.2200 1902.1200
Angle Coeffs
1 103.7000 49.8400 -11.6000 -8.0000
BondBond Coeffs
1 -9.5000 0.9700 0.9700
BondAngle Coeffs
1 22.3500 22.3500 0.9700 0.9700
Atoms
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3297 1098 2 0.399100 43.932000000 -24.739000000 0.000000000
3298 1099 1 -0.798200 46.790000000 -26.280000000 0.000000000
3299 1099 2 0.399100 45.940000000 -26.737000000 0.000000000
3300 1099 2 0.399100 47.462000000 -26.973000000 0.000000000
Bonds
1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
5 1 7 8
6 1 7 9
7 1 10 11
8 1 10 12
9 1 13 14
10 1 13 15
11 1 16 17
12 1 16 18
13 1 19 20
14 1 19 21
15 1 22 23
16 1 22 24
17 1 25 26
18 1 25 27
19 1 28 29
20 1 28 30
21 1 31 32
22 1 31 33
23 1 34 35
24 1 34 36
25 1 37 38
26 1 37 39
27 1 40 41
28 1 40 42
29 1 43 44
30 1 43 45
31 1 46 47
32 1 46 48
33 1 49 50
34 1 49 51
35 1 52 53
36 1 52 54
37 1 55 56
38 1 55 57
39 1 58 59
40 1 58 60
41 1 61 62
42 1 61 63
43 1 64 65
44 1 64 66
45 1 67 68
46 1 67 69
47 1 70 71
48 1 70 72
49 1 73 74
50 1 73 75
51 1 76 77
52 1 76 78
53 1 79 80
54 1 79 81
55 1 82 83
56 1 82 84
57 1 85 86
58 1 85 87
59 1 88 89
60 1 88 90
61 1 91 92
62 1 91 93
63 1 94 95
64 1 94 96
65 1 97 98
66 1 97 99
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68 1 100 102
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71 1 106 107
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94 1 139 141
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102 1 151 153
103 1 154 155
104 1 154 156
105 1 157 158
106 1 157 159
107 1 160 161
108 1 160 162
109 1 163 164
110 1 163 165
111 1 166 167
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113 1 169 170
114 1 169 171
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117 1 175 176
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122 1 181 183
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126 1 187 189
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132 1 196 198
133 1 199 200
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141 1 211 212
142 1 211 213
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148 1 220 222
149 1 223 224
150 1 223 225
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152 1 226 228
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161 1 241 242
162 1 241 243
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164 1 244 246
165 1 247 248
166 1 247 249
167 1 250 251
168 1 250 252
169 1 253 254
170 1 253 255
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179 1 268 269
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190 1 283 285
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192 1 286 288
193 1 289 290
194 1 289 291
195 1 292 293
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197 1 295 296
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199 1 298 299
200 1 298 300
201 1 301 302
202 1 301 303
203 1 304 305
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210 1 313 315
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248 1 370 372
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250 1 373 375
251 1 376 377
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254 1 379 381
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309 1 463 464
310 1 463 465
311 1 466 467
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315 1 472 473
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317 1 475 476
318 1 475 477
319 1 478 479
320 1 478 480
321 1 481 482
322 1 481 483
323 1 484 485
324 1 484 486
325 1 487 488
326 1 487 489
327 1 490 491
328 1 490 492
329 1 493 494
330 1 493 495
331 1 496 497
332 1 496 498
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335 1 502 503
336 1 502 504
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338 1 505 507
339 1 508 509
340 1 508 510
341 1 511 512
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350 1 523 525
351 1 526 527
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530 1 793 795
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538 1 805 807
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567 1 850 851
568 1 850 852
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570 1 853 855
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572 1 856 858
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576 1 862 864
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730 1 1093 1095
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2030 1 3043 3045
2031 1 3046 3047
2032 1 3046 3048
2033 1 3049 3050
2034 1 3049 3051
2035 1 3052 3053
2036 1 3052 3054
2037 1 3055 3056
2038 1 3055 3057
2039 1 3058 3059
2040 1 3058 3060
2041 1 3061 3062
2042 1 3061 3063
2043 1 3064 3065
2044 1 3064 3066
2045 1 3067 3068
2046 1 3067 3069
2047 1 3070 3071
2048 1 3070 3072
2049 1 3073 3074
2050 1 3073 3075
2051 1 3076 3077
2052 1 3076 3078
2053 1 3079 3080
2054 1 3079 3081
2055 1 3082 3083
2056 1 3082 3084
2057 1 3085 3086
2058 1 3085 3087
2059 1 3088 3089
2060 1 3088 3090
2061 1 3091 3092
2062 1 3091 3093
2063 1 3094 3095
2064 1 3094 3096
2065 1 3097 3098
2066 1 3097 3099
2067 1 3100 3101
2068 1 3100 3102
2069 1 3103 3104
2070 1 3103 3105
2071 1 3106 3107
2072 1 3106 3108
2073 1 3109 3110
2074 1 3109 3111
2075 1 3112 3113
2076 1 3112 3114
2077 1 3115 3116
2078 1 3115 3117
2079 1 3118 3119
2080 1 3118 3120
2081 1 3121 3122
2082 1 3121 3123
2083 1 3124 3125
2084 1 3124 3126
2085 1 3127 3128
2086 1 3127 3129
2087 1 3130 3131
2088 1 3130 3132
2089 1 3133 3134
2090 1 3133 3135
2091 1 3136 3137
2092 1 3136 3138
2093 1 3139 3140
2094 1 3139 3141
2095 1 3142 3143
2096 1 3142 3144
2097 1 3145 3146
2098 1 3145 3147
2099 1 3148 3149
2100 1 3148 3150
2101 1 3151 3152
2102 1 3151 3153
2103 1 3154 3155
2104 1 3154 3156
2105 1 3157 3158
2106 1 3157 3159
2107 1 3160 3161
2108 1 3160 3162
2109 1 3163 3164
2110 1 3163 3165
2111 1 3166 3167
2112 1 3166 3168
2113 1 3169 3170
2114 1 3169 3171
2115 1 3172 3173
2116 1 3172 3174
2117 1 3175 3176
2118 1 3175 3177
2119 1 3178 3179
2120 1 3178 3180
2121 1 3181 3182
2122 1 3181 3183
2123 1 3184 3185
2124 1 3184 3186
2125 1 3187 3188
2126 1 3187 3189
2127 1 3190 3191
2128 1 3190 3192
2129 1 3193 3194
2130 1 3193 3195
2131 1 3196 3197
2132 1 3196 3198
2133 1 3199 3200
2134 1 3199 3201
2135 1 3202 3203
2136 1 3202 3204
2137 1 3205 3206
2138 1 3205 3207
2139 1 3208 3209
2140 1 3208 3210
2141 1 3211 3212
2142 1 3211 3213
2143 1 3214 3215
2144 1 3214 3216
2145 1 3217 3218
2146 1 3217 3219
2147 1 3220 3221
2148 1 3220 3222
2149 1 3223 3224
2150 1 3223 3225
2151 1 3226 3227
2152 1 3226 3228
2153 1 3229 3230
2154 1 3229 3231
2155 1 3232 3233
2156 1 3232 3234
2157 1 3235 3236
2158 1 3235 3237
2159 1 3238 3239
2160 1 3238 3240
2161 1 3241 3242
2162 1 3241 3243
2163 1 3244 3245
2164 1 3244 3246
2165 1 3247 3248
2166 1 3247 3249
2167 1 3250 3251
2168 1 3250 3252
2169 1 3253 3254
2170 1 3253 3255
2171 1 3256 3257
2172 1 3256 3258
2173 1 3259 3260
2174 1 3259 3261
2175 1 3262 3263
2176 1 3262 3264
2177 1 3265 3266
2178 1 3265 3267
2179 1 3268 3269
2180 1 3268 3270
2181 1 3271 3272
2182 1 3271 3273
2183 1 3274 3275
2184 1 3274 3276
2185 1 3277 3278
2186 1 3277 3279
2187 1 3280 3281
2188 1 3280 3282
2189 1 3283 3284
2190 1 3283 3285
2191 1 3286 3287
2192 1 3286 3288
2193 1 3289 3290
2194 1 3289 3291
2195 1 3292 3293
2196 1 3292 3294
2197 1 3295 3296
2198 1 3295 3297
2199 1 3298 3299
2200 1 3298 3300
Angles
1 1 2 1 3
2 1 5 4 6
3 1 8 7 9
4 1 11 10 12
5 1 14 13 15
6 1 17 16 18
7 1 20 19 21
8 1 23 22 24
9 1 26 25 27
10 1 29 28 30
11 1 32 31 33
12 1 35 34 36
13 1 38 37 39
14 1 41 40 42
15 1 44 43 45
16 1 47 46 48
17 1 50 49 51
18 1 53 52 54
19 1 56 55 57
20 1 59 58 60
21 1 62 61 63
22 1 65 64 66
23 1 68 67 69
24 1 71 70 72
25 1 74 73 75
26 1 77 76 78
27 1 80 79 81
28 1 83 82 84
29 1 86 85 87
30 1 89 88 90
31 1 92 91 93
32 1 95 94 96
33 1 98 97 99
34 1 101 100 102
35 1 104 103 105
36 1 107 106 108
37 1 110 109 111
38 1 113 112 114
39 1 116 115 117
40 1 119 118 120
41 1 122 121 123
42 1 125 124 126
43 1 128 127 129
44 1 131 130 132
45 1 134 133 135
46 1 137 136 138
47 1 140 139 141
48 1 143 142 144
49 1 146 145 147
50 1 149 148 150
51 1 152 151 153
52 1 155 154 156
53 1 158 157 159
54 1 161 160 162
55 1 164 163 165
56 1 167 166 168
57 1 170 169 171
58 1 173 172 174
59 1 176 175 177
60 1 179 178 180
61 1 182 181 183
62 1 185 184 186
63 1 188 187 189
64 1 191 190 192
65 1 194 193 195
66 1 197 196 198
67 1 200 199 201
68 1 203 202 204
69 1 206 205 207
70 1 209 208 210
71 1 212 211 213
72 1 215 214 216
73 1 218 217 219
74 1 221 220 222
75 1 224 223 225
76 1 227 226 228
77 1 230 229 231
78 1 233 232 234
79 1 236 235 237
80 1 239 238 240
81 1 242 241 243
82 1 245 244 246
83 1 248 247 249
84 1 251 250 252
85 1 254 253 255
86 1 257 256 258
87 1 260 259 261
88 1 263 262 264
89 1 266 265 267
90 1 269 268 270
91 1 272 271 273
92 1 275 274 276
93 1 278 277 279
94 1 281 280 282
95 1 284 283 285
96 1 287 286 288
97 1 290 289 291
98 1 293 292 294
99 1 296 295 297
100 1 299 298 300
101 1 302 301 303
102 1 305 304 306
103 1 308 307 309
104 1 311 310 312
105 1 314 313 315
106 1 317 316 318
107 1 320 319 321
108 1 323 322 324
109 1 326 325 327
110 1 329 328 330
111 1 332 331 333
112 1 335 334 336
113 1 338 337 339
114 1 341 340 342
115 1 344 343 345
116 1 347 346 348
117 1 350 349 351
118 1 353 352 354
119 1 356 355 357
120 1 359 358 360
121 1 362 361 363
122 1 365 364 366
123 1 368 367 369
124 1 371 370 372
125 1 374 373 375
126 1 377 376 378
127 1 380 379 381
128 1 383 382 384
129 1 386 385 387
130 1 389 388 390
131 1 392 391 393
132 1 395 394 396
133 1 398 397 399
134 1 401 400 402
135 1 404 403 405
136 1 407 406 408
137 1 410 409 411
138 1 413 412 414
139 1 416 415 417
140 1 419 418 420
141 1 422 421 423
142 1 425 424 426
143 1 428 427 429
144 1 431 430 432
145 1 434 433 435
146 1 437 436 438
147 1 440 439 441
148 1 443 442 444
149 1 446 445 447
150 1 449 448 450
151 1 452 451 453
152 1 455 454 456
153 1 458 457 459
154 1 461 460 462
155 1 464 463 465
156 1 467 466 468
157 1 470 469 471
158 1 473 472 474
159 1 476 475 477
160 1 479 478 480
161 1 482 481 483
162 1 485 484 486
163 1 488 487 489
164 1 491 490 492
165 1 494 493 495
166 1 497 496 498
167 1 500 499 501
168 1 503 502 504
169 1 506 505 507
170 1 509 508 510
171 1 512 511 513
172 1 515 514 516
173 1 518 517 519
174 1 521 520 522
175 1 524 523 525
176 1 527 526 528
177 1 530 529 531
178 1 533 532 534
179 1 536 535 537
180 1 539 538 540
181 1 542 541 543
182 1 545 544 546
183 1 548 547 549
184 1 551 550 552
185 1 554 553 555
186 1 557 556 558
187 1 560 559 561
188 1 563 562 564
189 1 566 565 567
190 1 569 568 570
191 1 572 571 573
192 1 575 574 576
193 1 578 577 579
194 1 581 580 582
195 1 584 583 585
196 1 587 586 588
197 1 590 589 591
198 1 593 592 594
199 1 596 595 597
200 1 599 598 600
201 1 602 601 603
202 1 605 604 606
203 1 608 607 609
204 1 611 610 612
205 1 614 613 615
206 1 617 616 618
207 1 620 619 621
208 1 623 622 624
209 1 626 625 627
210 1 629 628 630
211 1 632 631 633
212 1 635 634 636
213 1 638 637 639
214 1 641 640 642
215 1 644 643 645
216 1 647 646 648
217 1 650 649 651
218 1 653 652 654
219 1 656 655 657
220 1 659 658 660
221 1 662 661 663
222 1 665 664 666
223 1 668 667 669
224 1 671 670 672
225 1 674 673 675
226 1 677 676 678
227 1 680 679 681
228 1 683 682 684
229 1 686 685 687
230 1 689 688 690
231 1 692 691 693
232 1 695 694 696
233 1 698 697 699
234 1 701 700 702
235 1 704 703 705
236 1 707 706 708
237 1 710 709 711
238 1 713 712 714
239 1 716 715 717
240 1 719 718 720
241 1 722 721 723
242 1 725 724 726
243 1 728 727 729
244 1 731 730 732
245 1 734 733 735
246 1 737 736 738
247 1 740 739 741
248 1 743 742 744
249 1 746 745 747
250 1 749 748 750
251 1 752 751 753
252 1 755 754 756
253 1 758 757 759
254 1 761 760 762
255 1 764 763 765
256 1 767 766 768
257 1 770 769 771
258 1 773 772 774
259 1 776 775 777
260 1 779 778 780
261 1 782 781 783
262 1 785 784 786
263 1 788 787 789
264 1 791 790 792
265 1 794 793 795
266 1 797 796 798
267 1 800 799 801
268 1 803 802 804
269 1 806 805 807
270 1 809 808 810
271 1 812 811 813
272 1 815 814 816
273 1 818 817 819
274 1 821 820 822
275 1 824 823 825
276 1 827 826 828
277 1 830 829 831
278 1 833 832 834
279 1 836 835 837
280 1 839 838 840
281 1 842 841 843
282 1 845 844 846
283 1 848 847 849
284 1 851 850 852
285 1 854 853 855
286 1 857 856 858
287 1 860 859 861
288 1 863 862 864
289 1 866 865 867
290 1 869 868 870
291 1 872 871 873
292 1 875 874 876
293 1 878 877 879
294 1 881 880 882
295 1 884 883 885
296 1 887 886 888
297 1 890 889 891
298 1 893 892 894
299 1 896 895 897
300 1 899 898 900
301 1 902 901 903
302 1 905 904 906
303 1 908 907 909
304 1 911 910 912
305 1 914 913 915
306 1 917 916 918
307 1 920 919 921
308 1 923 922 924
309 1 926 925 927
310 1 929 928 930
311 1 932 931 933
312 1 935 934 936
313 1 938 937 939
314 1 941 940 942
315 1 944 943 945
316 1 947 946 948
317 1 950 949 951
318 1 953 952 954
319 1 956 955 957
320 1 959 958 960
321 1 962 961 963
322 1 965 964 966
323 1 968 967 969
324 1 971 970 972
325 1 974 973 975
326 1 977 976 978
327 1 980 979 981
328 1 983 982 984
329 1 986 985 987
330 1 989 988 990
331 1 992 991 993
332 1 995 994 996
333 1 998 997 999
334 1 1001 1000 1002
335 1 1004 1003 1005
336 1 1007 1006 1008
337 1 1010 1009 1011
338 1 1013 1012 1014
339 1 1016 1015 1017
340 1 1019 1018 1020
341 1 1022 1021 1023
342 1 1025 1024 1026
343 1 1028 1027 1029
344 1 1031 1030 1032
345 1 1034 1033 1035
346 1 1037 1036 1038
347 1 1040 1039 1041
348 1 1043 1042 1044
349 1 1046 1045 1047
350 1 1049 1048 1050
351 1 1052 1051 1053
352 1 1055 1054 1056
353 1 1058 1057 1059
354 1 1061 1060 1062
355 1 1064 1063 1065
356 1 1067 1066 1068
357 1 1070 1069 1071
358 1 1073 1072 1074
359 1 1076 1075 1077
360 1 1079 1078 1080
361 1 1082 1081 1083
362 1 1085 1084 1086
363 1 1088 1087 1089
364 1 1091 1090 1092
365 1 1094 1093 1095
366 1 1097 1096 1098
367 1 1100 1099 1101
368 1 1103 1102 1104
369 1 1106 1105 1107
370 1 1109 1108 1110
371 1 1112 1111 1113
372 1 1115 1114 1116
373 1 1118 1117 1119
374 1 1121 1120 1122
375 1 1124 1123 1125
376 1 1127 1126 1128
377 1 1130 1129 1131
378 1 1133 1132 1134
379 1 1136 1135 1137
380 1 1139 1138 1140
381 1 1142 1141 1143
382 1 1145 1144 1146
383 1 1148 1147 1149
384 1 1151 1150 1152
385 1 1154 1153 1155
386 1 1157 1156 1158
387 1 1160 1159 1161
388 1 1163 1162 1164
389 1 1166 1165 1167
390 1 1169 1168 1170
391 1 1172 1171 1173
392 1 1175 1174 1176
393 1 1178 1177 1179
394 1 1181 1180 1182
395 1 1184 1183 1185
396 1 1187 1186 1188
397 1 1190 1189 1191
398 1 1193 1192 1194
399 1 1196 1195 1197
400 1 1199 1198 1200
401 1 1202 1201 1203
402 1 1205 1204 1206
403 1 1208 1207 1209
404 1 1211 1210 1212
405 1 1214 1213 1215
406 1 1217 1216 1218
407 1 1220 1219 1221
408 1 1223 1222 1224
409 1 1226 1225 1227
410 1 1229 1228 1230
411 1 1232 1231 1233
412 1 1235 1234 1236
413 1 1238 1237 1239
414 1 1241 1240 1242
415 1 1244 1243 1245
416 1 1247 1246 1248
417 1 1250 1249 1251
418 1 1253 1252 1254
419 1 1256 1255 1257
420 1 1259 1258 1260
421 1 1262 1261 1263
422 1 1265 1264 1266
423 1 1268 1267 1269
424 1 1271 1270 1272
425 1 1274 1273 1275
426 1 1277 1276 1278
427 1 1280 1279 1281
428 1 1283 1282 1284
429 1 1286 1285 1287
430 1 1289 1288 1290
431 1 1292 1291 1293
432 1 1295 1294 1296
433 1 1298 1297 1299
434 1 1301 1300 1302
435 1 1304 1303 1305
436 1 1307 1306 1308
437 1 1310 1309 1311
438 1 1313 1312 1314
439 1 1316 1315 1317
440 1 1319 1318 1320
441 1 1322 1321 1323
442 1 1325 1324 1326
443 1 1328 1327 1329
444 1 1331 1330 1332
445 1 1334 1333 1335
446 1 1337 1336 1338
447 1 1340 1339 1341
448 1 1343 1342 1344
449 1 1346 1345 1347
450 1 1349 1348 1350
451 1 1352 1351 1353
452 1 1355 1354 1356
453 1 1358 1357 1359
454 1 1361 1360 1362
455 1 1364 1363 1365
456 1 1367 1366 1368
457 1 1370 1369 1371
458 1 1373 1372 1374
459 1 1376 1375 1377
460 1 1379 1378 1380
461 1 1382 1381 1383
462 1 1385 1384 1386
463 1 1388 1387 1389
464 1 1391 1390 1392
465 1 1394 1393 1395
466 1 1397 1396 1398
467 1 1400 1399 1401
468 1 1403 1402 1404
469 1 1406 1405 1407
470 1 1409 1408 1410
471 1 1412 1411 1413
472 1 1415 1414 1416
473 1 1418 1417 1419
474 1 1421 1420 1422
475 1 1424 1423 1425
476 1 1427 1426 1428
477 1 1430 1429 1431
478 1 1433 1432 1434
479 1 1436 1435 1437
480 1 1439 1438 1440
481 1 1442 1441 1443
482 1 1445 1444 1446
483 1 1448 1447 1449
484 1 1451 1450 1452
485 1 1454 1453 1455
486 1 1457 1456 1458
487 1 1460 1459 1461
488 1 1463 1462 1464
489 1 1466 1465 1467
490 1 1469 1468 1470
491 1 1472 1471 1473
492 1 1475 1474 1476
493 1 1478 1477 1479
494 1 1481 1480 1482
495 1 1484 1483 1485
496 1 1487 1486 1488
497 1 1490 1489 1491
498 1 1493 1492 1494
499 1 1496 1495 1497
500 1 1499 1498 1500
501 1 1502 1501 1503
502 1 1505 1504 1506
503 1 1508 1507 1509
504 1 1511 1510 1512
505 1 1514 1513 1515
506 1 1517 1516 1518
507 1 1520 1519 1521
508 1 1523 1522 1524
509 1 1526 1525 1527
510 1 1529 1528 1530
511 1 1532 1531 1533
512 1 1535 1534 1536
513 1 1538 1537 1539
514 1 1541 1540 1542
515 1 1544 1543 1545
516 1 1547 1546 1548
517 1 1550 1549 1551
518 1 1553 1552 1554
519 1 1556 1555 1557
520 1 1559 1558 1560
521 1 1562 1561 1563
522 1 1565 1564 1566
523 1 1568 1567 1569
524 1 1571 1570 1572
525 1 1574 1573 1575
526 1 1577 1576 1578
527 1 1580 1579 1581
528 1 1583 1582 1584
529 1 1586 1585 1587
530 1 1589 1588 1590
531 1 1592 1591 1593
532 1 1595 1594 1596
533 1 1598 1597 1599
534 1 1601 1600 1602
535 1 1604 1603 1605
536 1 1607 1606 1608
537 1 1610 1609 1611
538 1 1613 1612 1614
539 1 1616 1615 1617
540 1 1619 1618 1620
541 1 1622 1621 1623
542 1 1625 1624 1626
543 1 1628 1627 1629
544 1 1631 1630 1632
545 1 1634 1633 1635
546 1 1637 1636 1638
547 1 1640 1639 1641
548 1 1643 1642 1644
549 1 1646 1645 1647
550 1 1649 1648 1650
551 1 1652 1651 1653
552 1 1655 1654 1656
553 1 1658 1657 1659
554 1 1661 1660 1662
555 1 1664 1663 1665
556 1 1667 1666 1668
557 1 1670 1669 1671
558 1 1673 1672 1674
559 1 1676 1675 1677
560 1 1679 1678 1680
561 1 1682 1681 1683
562 1 1685 1684 1686
563 1 1688 1687 1689
564 1 1691 1690 1692
565 1 1694 1693 1695
566 1 1697 1696 1698
567 1 1700 1699 1701
568 1 1703 1702 1704
569 1 1706 1705 1707
570 1 1709 1708 1710
571 1 1712 1711 1713
572 1 1715 1714 1716
573 1 1718 1717 1719
574 1 1721 1720 1722
575 1 1724 1723 1725
576 1 1727 1726 1728
577 1 1730 1729 1731
578 1 1733 1732 1734
579 1 1736 1735 1737
580 1 1739 1738 1740
581 1 1742 1741 1743
582 1 1745 1744 1746
583 1 1748 1747 1749
584 1 1751 1750 1752
585 1 1754 1753 1755
586 1 1757 1756 1758
587 1 1760 1759 1761
588 1 1763 1762 1764
589 1 1766 1765 1767
590 1 1769 1768 1770
591 1 1772 1771 1773
592 1 1775 1774 1776
593 1 1778 1777 1779
594 1 1781 1780 1782
595 1 1784 1783 1785
596 1 1787 1786 1788
597 1 1790 1789 1791
598 1 1793 1792 1794
599 1 1796 1795 1797
600 1 1799 1798 1800
601 1 1802 1801 1803
602 1 1805 1804 1806
603 1 1808 1807 1809
604 1 1811 1810 1812
605 1 1814 1813 1815
606 1 1817 1816 1818
607 1 1820 1819 1821
608 1 1823 1822 1824
609 1 1826 1825 1827
610 1 1829 1828 1830
611 1 1832 1831 1833
612 1 1835 1834 1836
613 1 1838 1837 1839
614 1 1841 1840 1842
615 1 1844 1843 1845
616 1 1847 1846 1848
617 1 1850 1849 1851
618 1 1853 1852 1854
619 1 1856 1855 1857
620 1 1859 1858 1860
621 1 1862 1861 1863
622 1 1865 1864 1866
623 1 1868 1867 1869
624 1 1871 1870 1872
625 1 1874 1873 1875
626 1 1877 1876 1878
627 1 1880 1879 1881
628 1 1883 1882 1884
629 1 1886 1885 1887
630 1 1889 1888 1890
631 1 1892 1891 1893
632 1 1895 1894 1896
633 1 1898 1897 1899
634 1 1901 1900 1902
635 1 1904 1903 1905
636 1 1907 1906 1908
637 1 1910 1909 1911
638 1 1913 1912 1914
639 1 1916 1915 1917
640 1 1919 1918 1920
641 1 1922 1921 1923
642 1 1925 1924 1926
643 1 1928 1927 1929
644 1 1931 1930 1932
645 1 1934 1933 1935
646 1 1937 1936 1938
647 1 1940 1939 1941
648 1 1943 1942 1944
649 1 1946 1945 1947
650 1 1949 1948 1950
651 1 1952 1951 1953
652 1 1955 1954 1956
653 1 1958 1957 1959
654 1 1961 1960 1962
655 1 1964 1963 1965
656 1 1967 1966 1968
657 1 1970 1969 1971
658 1 1973 1972 1974
659 1 1976 1975 1977
660 1 1979 1978 1980
661 1 1982 1981 1983
662 1 1985 1984 1986
663 1 1988 1987 1989
664 1 1991 1990 1992
665 1 1994 1993 1995
666 1 1997 1996 1998
667 1 2000 1999 2001
668 1 2003 2002 2004
669 1 2006 2005 2007
670 1 2009 2008 2010
671 1 2012 2011 2013
672 1 2015 2014 2016
673 1 2018 2017 2019
674 1 2021 2020 2022
675 1 2024 2023 2025
676 1 2027 2026 2028
677 1 2030 2029 2031
678 1 2033 2032 2034
679 1 2036 2035 2037
680 1 2039 2038 2040
681 1 2042 2041 2043
682 1 2045 2044 2046
683 1 2048 2047 2049
684 1 2051 2050 2052
685 1 2054 2053 2055
686 1 2057 2056 2058
687 1 2060 2059 2061
688 1 2063 2062 2064
689 1 2066 2065 2067
690 1 2069 2068 2070
691 1 2072 2071 2073
692 1 2075 2074 2076
693 1 2078 2077 2079
694 1 2081 2080 2082
695 1 2084 2083 2085
696 1 2087 2086 2088
697 1 2090 2089 2091
698 1 2093 2092 2094
699 1 2096 2095 2097
700 1 2099 2098 2100
701 1 2102 2101 2103
702 1 2105 2104 2106
703 1 2108 2107 2109
704 1 2111 2110 2112
705 1 2114 2113 2115
706 1 2117 2116 2118
707 1 2120 2119 2121
708 1 2123 2122 2124
709 1 2126 2125 2127
710 1 2129 2128 2130
711 1 2132 2131 2133
712 1 2135 2134 2136
713 1 2138 2137 2139
714 1 2141 2140 2142
715 1 2144 2143 2145
716 1 2147 2146 2148
717 1 2150 2149 2151
718 1 2153 2152 2154
719 1 2156 2155 2157
720 1 2159 2158 2160
721 1 2162 2161 2163
722 1 2165 2164 2166
723 1 2168 2167 2169
724 1 2171 2170 2172
725 1 2174 2173 2175
726 1 2177 2176 2178
727 1 2180 2179 2181
728 1 2183 2182 2184
729 1 2186 2185 2187
730 1 2189 2188 2190
731 1 2192 2191 2193
732 1 2195 2194 2196
733 1 2198 2197 2199
734 1 2201 2200 2202
735 1 2204 2203 2205
736 1 2207 2206 2208
737 1 2210 2209 2211
738 1 2213 2212 2214
739 1 2216 2215 2217
740 1 2219 2218 2220
741 1 2222 2221 2223
742 1 2225 2224 2226
743 1 2228 2227 2229
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I appreciate your assistance with LAMMPS. I'm attending the LAMMPS workshop this week in Albuquerque NM.
I recently created a system of 1000 water molecules using NanoEngineer-1 and was able to run the molecular mechanics
in NanoEngineer-1 as a phase 1 approach to minimizing the energy of the system. I then used another program I modified to
generate a LAMMPS input file. I ran NPT for 100,000 timesteps (1 femtosecond step) and another 100,000 of NVT using the same timestep. I haven't plotted the position data for a single water molecule yet, but might get to it tomorrow. I did plot some of the thermo data for 50,000 steps for NPT and the temperature varies due to the Nose-Hoover thermostat by about 10 Kelvins. The pressure continues to vary by 3 atmospheres! I have attached the LAMMPS files for review. I was hoping the pressure would stablize in the NPT run and then the NVT run would give me the "equilibrium run" I need to watch the movement of the water. I hope to do this same type of experiment with lots of polymer and a few water molecules. I was hoping to run the 100 water molecule system in NanoEngineer-1 using its integrated GROMACS engine and compare the results with LAMMPS.
%%%%%%%%%%%%%%%%%%%%%%%%% LAMMPS control file %%%%%%%%%%%%%%%%%%%%%%%%%
#water
units real
atom_style full
pair_style lj/class2/coul/long 8.0 10.0
bond_style class2
angle_style class2
kspace_style pppm 0.0001
read_data water1000ex.lammps05
timestep 1.0
thermo_style multi
thermo 1000
group hoh molecule 399
fix 1 all box/relax iso 1.0 vmax 0.001
fix 2 all npt temp 300.0 300.0 100.0 iso 1.0 1.0 100.0 tchain 1 pchain 1
compute mymsd hoh msd com yes
variable msdx equal "c_mymsd[1]"
variable msdy equal "c_mymsd[2]"
variable msdz equal "c_mymsd[3]"
variable msdtot equal "c_mymsd[4]"
variable timestep equal "step"
fix mymsd hoh ave/time 1 1 1 c_mymsd[4] file watermsd
fix 3 all print 10 "${timestep} ${msdx} ${msdy} ${msdz} ${msdtot}" screen no file claude title "STUFF"
dump 1 hoh atom 10 dump.water
dump 2 hoh atom 10 dump2.water
minimize 1.0e-8 1.0e-10 10000000 10000000
run 100000
fix 4 all nvt temp 300.0 300.0 100.0 tchain 1
run 100000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
LAMMPS 2005 data file for C:\winlaamps\water1000e
3300 atoms
2200 bonds
1100 angles
2 atom types
1 bond types
1 angle types
-152.686000000 156.568000000 xlo xhi
-83.280000000 106.091000000 ylo yhi
-100.000000000 100.000000000 zlo zhi
Masses
1 15.999400
2 1.007970
Pair Coeffs
1 0.2740000000 3.6080000000
2 0.0080000000 1.0870000000
Bond Coeffs
1 0.9700 563.2800 -1428.2200 1902.1200
Angle Coeffs
1 103.7000 49.8400 -11.6000 -8.0000
BondBond Coeffs
1 -9.5000 0.9700 0.9700
BondAngle Coeffs
1 22.3500 22.3500 0.9700 0.9700
Atoms
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87 28 2 0.399100 -27.949000000 51.540000000 0.000000000
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90 29 2 0.399100 -24.605000000 48.806000000 0.000000000
91 30 1 -0.798200 5.806000000 62.153000000 0.000000000
92 30 2 0.399100 5.075000000 61.523000000 0.000000000
93 30 2 0.399100 6.611000000 61.620000000 0.000000000
94 31 1 -0.798200 2.295000000 63.258000000 0.000000000
95 31 2 0.399100 1.355000000 63.478000000 0.000000000
96 31 2 0.399100 2.338000000 62.294000000 0.000000000
97 32 1 -0.798200 -1.530000000 65.033000000 0.000000000
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99 32 2 0.399100 -1.405000000 64.076000000 0.000000000
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103 34 1 -0.798200 3.189000000 59.332000000 0.000000000
104 34 2 0.399100 2.232000000 59.460000000 0.000000000
105 34 2 0.399100 3.327000000 58.377000000 0.000000000
106 35 1 -0.798200 11.355000000 48.854000000 0.000000000
107 35 2 0.399100 10.426000000 49.113000000 0.000000000
108 35 2 0.399100 11.360000000 47.889000000 0.000000000
109 36 1 -0.798200 7.619000000 50.060000000 0.000000000
110 36 2 0.399100 7.271000000 50.960000000 0.000000000
111 36 2 0.399100 6.848000000 49.480000000 0.000000000
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114 37 2 0.399100 4.431000000 51.165000000 0.000000000
115 38 1 -0.798200 4.283000000 48.072000000 0.000000000
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117 38 2 0.399100 4.838000000 47.283000000 0.000000000
118 39 1 -0.798200 8.445000000 46.806000000 0.000000000
119 39 2 0.399100 7.559000000 46.423000000 0.000000000
120 39 2 0.399100 9.055000000 46.058000000 0.000000000
121 40 1 -0.798200 -31.156000000 58.556000000 0.000000000
122 40 2 0.399100 -32.075000000 58.850000000 0.000000000
123 40 2 0.399100 -31.190000000 57.591000000 0.000000000
124 41 1 -0.798200 -34.800000000 59.719000000 0.000000000
125 41 2 0.399100 -35.216000000 60.590000000 0.000000000
126 41 2 0.399100 -35.524000000 59.081000000 0.000000000
127 42 1 -0.798200 -38.891000000 60.895000000 0.000000000
128 42 2 0.399100 -39.527000000 60.168000000 0.000000000
129 42 2 0.399100 -38.020000000 60.481000000 0.000000000
130 43 1 -0.798200 -38.178000000 57.453000000 0.000000000
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135 44 2 0.399100 -33.270000000 55.690000000 0.000000000
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3253 1084 1 -0.798200 -3.444000000 4.284000000 0.000000000
3254 1084 2 0.399100 -3.985000000 3.484000000 0.000000000
3255 1084 2 0.399100 -2.527000000 3.981000000 0.000000000
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3257 1085 2 0.399100 18.822000000 -18.772000000 0.000000000
3258 1085 2 0.399100 20.183000000 -19.492000000 0.000000000
3259 1086 1 -0.798200 15.642000000 -17.915000000 0.000000000
3260 1086 2 0.399100 14.677000000 -17.907000000 0.000000000
3261 1086 2 0.399100 15.897000000 -18.846000000 0.000000000
3262 1087 1 -0.798200 10.814000000 -18.094000000 0.000000000
3263 1087 2 0.399100 10.630000000 -19.042000000 0.000000000
3264 1087 2 0.399100 11.775000000 -18.012000000 0.000000000
3265 1088 1 -0.798200 13.345000000 -20.621000000 0.000000000
3266 1088 2 0.399100 12.578000000 -21.206000000 0.000000000
3267 1088 2 0.399100 14.117000000 -21.200000000 0.000000000
3268 1089 1 -0.798200 17.269000000 -21.438000000 0.000000000
3269 1089 2 0.399100 16.770000000 -22.265000000 0.000000000
3270 1089 2 0.399100 18.200000000 -21.692000000 0.000000000
3271 1090 1 -0.798200 26.739000000 3.481000000 0.000000000
3272 1090 2 0.399100 25.804000000 3.718000000 0.000000000
3273 1090 2 0.399100 26.766000000 2.516000000 0.000000000
3274 1091 1 -0.798200 23.059000000 5.008000000 0.000000000
3275 1091 2 0.399100 22.837000000 5.947000000 0.000000000
3276 1091 2 0.399100 22.216000000 4.539000000 0.000000000
3277 1092 1 -0.798200 19.980000000 7.023000000 0.000000000
3278 1092 2 0.399100 19.130000000 7.480000000 0.000000000
3279 1092 2 0.399100 19.772000000 6.081000000 0.000000000
3280 1093 1 -0.798200 19.465000000 3.155000000 0.000000000
3281 1093 2 0.399100 18.644000000 2.648000000 0.000000000
3282 1093 2 0.399100 20.177000000 2.504000000 0.000000000
3283 1094 1 -0.798200 23.590000000 1.723000000 0.000000000
3284 1094 2 0.399100 22.736000000 1.273000000 0.000000000
3285 1094 2 0.399100 24.256000000 1.024000000 0.000000000
3286 1095 1 -0.798200 50.013000000 -24.604000000 0.000000000
3287 1095 2 0.399100 49.106000000 -24.273000000 0.000000000
3288 1095 2 0.399100 49.941000000 -25.566000000 0.000000000
3289 1096 1 -0.798200 46.528000000 -22.416000000 0.000000000
3290 1096 2 0.399100 45.631000000 -22.060000000 0.000000000
3291 1096 2 0.399100 46.429000000 -23.376000000 0.000000000
3292 1097 1 -0.798200 40.488000000 -21.558000000 0.000000000
3293 1097 2 0.399100 40.285000000 -22.501000000 0.000000000
3294 1097 2 0.399100 41.452000000 -21.497000000 0.000000000
3295 1098 1 -0.798200 43.286000000 -24.023000000 0.000000000
3296 1098 2 0.399100 42.420000000 -24.450000000 0.000000000
3297 1098 2 0.399100 43.932000000 -24.739000000 0.000000000
3298 1099 1 -0.798200 46.790000000 -26.280000000 0.000000000
3299 1099 2 0.399100 45.940000000 -26.737000000 0.000000000
3300 1099 2 0.399100 47.462000000 -26.973000000 0.000000000
Bonds
1 1 1 2
2 1 1 3
3 1 4 5
4 1 4 6
5 1 7 8
6 1 7 9
7 1 10 11
8 1 10 12
9 1 13 14
10 1 13 15
11 1 16 17
12 1 16 18
13 1 19 20
14 1 19 21
15 1 22 23
16 1 22 24
17 1 25 26
18 1 25 27
19 1 28 29
20 1 28 30
21 1 31 32
22 1 31 33
23 1 34 35
24 1 34 36
25 1 37 38
26 1 37 39
27 1 40 41
28 1 40 42
29 1 43 44
30 1 43 45
31 1 46 47
32 1 46 48
33 1 49 50
34 1 49 51
35 1 52 53
36 1 52 54
37 1 55 56
38 1 55 57
39 1 58 59
40 1 58 60
41 1 61 62
42 1 61 63
43 1 64 65
44 1 64 66
45 1 67 68
46 1 67 69
47 1 70 71
48 1 70 72
49 1 73 74
50 1 73 75
51 1 76 77
52 1 76 78
53 1 79 80
54 1 79 81
55 1 82 83
56 1 82 84
57 1 85 86
58 1 85 87
59 1 88 89
60 1 88 90
61 1 91 92
62 1 91 93
63 1 94 95
64 1 94 96
65 1 97 98
66 1 97 99
67 1 100 101
68 1 100 102
69 1 103 104
70 1 103 105
71 1 106 107
72 1 106 108
73 1 109 110
74 1 109 111
75 1 112 113
76 1 112 114
77 1 115 116
78 1 115 117
79 1 118 119
80 1 118 120
81 1 121 122
82 1 121 123
83 1 124 125
84 1 124 126
85 1 127 128
86 1 127 129
87 1 130 131
88 1 130 132
89 1 133 134
90 1 133 135
91 1 136 137
92 1 136 138
93 1 139 140
94 1 139 141
95 1 142 143
96 1 142 144
97 1 145 146
98 1 145 147
99 1 148 149
100 1 148 150
101 1 151 152
102 1 151 153
103 1 154 155
104 1 154 156
105 1 157 158
106 1 157 159
107 1 160 161
108 1 160 162
109 1 163 164
110 1 163 165
111 1 166 167
112 1 166 168
113 1 169 170
114 1 169 171
115 1 172 173
116 1 172 174
117 1 175 176
118 1 175 177
119 1 178 179
120 1 178 180
121 1 181 182
122 1 181 183
123 1 184 185
124 1 184 186
125 1 187 188
126 1 187 189
127 1 190 191
128 1 190 192
129 1 193 194
130 1 193 195
131 1 196 197
132 1 196 198
133 1 199 200
134 1 199 201
135 1 202 203
136 1 202 204
137 1 205 206
138 1 205 207
139 1 208 209
140 1 208 210
141 1 211 212
142 1 211 213
143 1 214 215
144 1 214 216
145 1 217 218
146 1 217 219
147 1 220 221
148 1 220 222
149 1 223 224
150 1 223 225
151 1 226 227
152 1 226 228
153 1 229 230
154 1 229 231
155 1 232 233
156 1 232 234
157 1 235 236
158 1 235 237
159 1 238 239
160 1 238 240
161 1 241 242
162 1 241 243
163 1 244 245
164 1 244 246
165 1 247 248
166 1 247 249
167 1 250 251
168 1 250 252
169 1 253 254
170 1 253 255
171 1 256 257
172 1 256 258
173 1 259 260
174 1 259 261
175 1 262 263
176 1 262 264
177 1 265 266
178 1 265 267
179 1 268 269
180 1 268 270
181 1 271 272
182 1 271 273
183 1 274 275
184 1 274 276
185 1 277 278
186 1 277 279
187 1 280 281
188 1 280 282
189 1 283 284
190 1 283 285
191 1 286 287
192 1 286 288
193 1 289 290
194 1 289 291
195 1 292 293
196 1 292 294
197 1 295 296
198 1 295 297
199 1 298 299
200 1 298 300
201 1 301 302
202 1 301 303
203 1 304 305
204 1 304 306
205 1 307 308
206 1 307 309
207 1 310 311
208 1 310 312
209 1 313 314
210 1 313 315
211 1 316 317
212 1 316 318
213 1 319 320
214 1 319 321
215 1 322 323
216 1 322 324
217 1 325 326
218 1 325 327
219 1 328 329
220 1 328 330
221 1 331 332
222 1 331 333
223 1 334 335
224 1 334 336
225 1 337 338
226 1 337 339
227 1 340 341
228 1 340 342
229 1 343 344
230 1 343 345
231 1 346 347
232 1 346 348
233 1 349 350
234 1 349 351
235 1 352 353
236 1 352 354
237 1 355 356
238 1 355 357
239 1 358 359
240 1 358 360
241 1 361 362
242 1 361 363
243 1 364 365
244 1 364 366
245 1 367 368
246 1 367 369
247 1 370 371
248 1 370 372
249 1 373 374
250 1 373 375
251 1 376 377
252 1 376 378
253 1 379 380
254 1 379 381
255 1 382 383
256 1 382 384
257 1 385 386
258 1 385 387
259 1 388 389
260 1 388 390
261 1 391 392
262 1 391 393
263 1 394 395
264 1 394 396
265 1 397 398
266 1 397 399
267 1 400 401
268 1 400 402
269 1 403 404
270 1 403 405
271 1 406 407
272 1 406 408
273 1 409 410
274 1 409 411
275 1 412 413
276 1 412 414
277 1 415 416
278 1 415 417
279 1 418 419
280 1 418 420
281 1 421 422
282 1 421 423
283 1 424 425
284 1 424 426
285 1 427 428
286 1 427 429
287 1 430 431
288 1 430 432
289 1 433 434
290 1 433 435
291 1 436 437
292 1 436 438
293 1 439 440
294 1 439 441
295 1 442 443
296 1 442 444
297 1 445 446
298 1 445 447
299 1 448 449
300 1 448 450
301 1 451 452
302 1 451 453
303 1 454 455
304 1 454 456
305 1 457 458
306 1 457 459
307 1 460 461
308 1 460 462
309 1 463 464
310 1 463 465
311 1 466 467
312 1 466 468
313 1 469 470
314 1 469 471
315 1 472 473
316 1 472 474
317 1 475 476
318 1 475 477
319 1 478 479
320 1 478 480
321 1 481 482
322 1 481 483
323 1 484 485
324 1 484 486
325 1 487 488
326 1 487 489
327 1 490 491
328 1 490 492
329 1 493 494
330 1 493 495
331 1 496 497
332 1 496 498
333 1 499 500
334 1 499 501
335 1 502 503
336 1 502 504
337 1 505 506
338 1 505 507
339 1 508 509
340 1 508 510
341 1 511 512
342 1 511 513
343 1 514 515
344 1 514 516
345 1 517 518
346 1 517 519
347 1 520 521
348 1 520 522
349 1 523 524
350 1 523 525
351 1 526 527
352 1 526 528
353 1 529 530
354 1 529 531
355 1 532 533
356 1 532 534
357 1 535 536
358 1 535 537
359 1 538 539
360 1 538 540
361 1 541 542
362 1 541 543
363 1 544 545
364 1 544 546
365 1 547 548
366 1 547 549
367 1 550 551
368 1 550 552
369 1 553 554
370 1 553 555
371 1 556 557
372 1 556 558
373 1 559 560
374 1 559 561
375 1 562 563
376 1 562 564
377 1 565 566
378 1 565 567
379 1 568 569
380 1 568 570
381 1 571 572
382 1 571 573
383 1 574 575
384 1 574 576
385 1 577 578
386 1 577 579
387 1 580 581
388 1 580 582
389 1 583 584
390 1 583 585
391 1 586 587
392 1 586 588
393 1 589 590
394 1 589 591
395 1 592 593
396 1 592 594
397 1 595 596
398 1 595 597
399 1 598 599
400 1 598 600
401 1 601 602
402 1 601 603
403 1 604 605
404 1 604 606
405 1 607 608
406 1 607 609
407 1 610 611
408 1 610 612
409 1 613 614
410 1 613 615
411 1 616 617
412 1 616 618
413 1 619 620
414 1 619 621
415 1 622 623
416 1 622 624
417 1 625 626
418 1 625 627
419 1 628 629
420 1 628 630
421 1 631 632
422 1 631 633
423 1 634 635
424 1 634 636
425 1 637 638
426 1 637 639
427 1 640 641
428 1 640 642
429 1 643 644
430 1 643 645
431 1 646 647
432 1 646 648
433 1 649 650
434 1 649 651
435 1 652 653
436 1 652 654
437 1 655 656
438 1 655 657
439 1 658 659
440 1 658 660
441 1 661 662
442 1 661 663
443 1 664 665
444 1 664 666
445 1 667 668
446 1 667 669
447 1 670 671
448 1 670 672
449 1 673 674
450 1 673 675
451 1 676 677
452 1 676 678
453 1 679 680
454 1 679 681
455 1 682 683
456 1 682 684
457 1 685 686
458 1 685 687
459 1 688 689
460 1 688 690
461 1 691 692
462 1 691 693
463 1 694 695
464 1 694 696
465 1 697 698
466 1 697 699
467 1 700 701
468 1 700 702
469 1 703 704
470 1 703 705
471 1 706 707
472 1 706 708
473 1 709 710
474 1 709 711
475 1 712 713
476 1 712 714
477 1 715 716
478 1 715 717
479 1 718 719
480 1 718 720
481 1 721 722
482 1 721 723
483 1 724 725
484 1 724 726
485 1 727 728
486 1 727 729
487 1 730 731
488 1 730 732
489 1 733 734
490 1 733 735
491 1 736 737
492 1 736 738
493 1 739 740
494 1 739 741
495 1 742 743
496 1 742 744
497 1 745 746
498 1 745 747
499 1 748 749
500 1 748 750
501 1 751 752
502 1 751 753
503 1 754 755
504 1 754 756
505 1 757 758
506 1 757 759
507 1 760 761
508 1 760 762
509 1 763 764
510 1 763 765
511 1 766 767
512 1 766 768
513 1 769 770
514 1 769 771
515 1 772 773
516 1 772 774
517 1 775 776
518 1 775 777
519 1 778 779
520 1 778 780
521 1 781 782
522 1 781 783
523 1 784 785
524 1 784 786
525 1 787 788
526 1 787 789
527 1 790 791
528 1 790 792
529 1 793 794
530 1 793 795
531 1 796 797
532 1 796 798
533 1 799 800
534 1 799 801
535 1 802 803
536 1 802 804
537 1 805 806
538 1 805 807
539 1 808 809
540 1 808 810
541 1 811 812
542 1 811 813
543 1 814 815
544 1 814 816
545 1 817 818
546 1 817 819
547 1 820 821
548 1 820 822
549 1 823 824
550 1 823 825
551 1 826 827
552 1 826 828
553 1 829 830
554 1 829 831
555 1 832 833
556 1 832 834
557 1 835 836
558 1 835 837
559 1 838 839
560 1 838 840
561 1 841 842
562 1 841 843
563 1 844 845
564 1 844 846
565 1 847 848
566 1 847 849
567 1 850 851
568 1 850 852
569 1 853 854
570 1 853 855
571 1 856 857
572 1 856 858
573 1 859 860
574 1 859 861
575 1 862 863
576 1 862 864
577 1 865 866
578 1 865 867
579 1 868 869
580 1 868 870
581 1 871 872
582 1 871 873
583 1 874 875
584 1 874 876
585 1 877 878
586 1 877 879
587 1 880 881
588 1 880 882
589 1 883 884
590 1 883 885
591 1 886 887
592 1 886 888
593 1 889 890
594 1 889 891
595 1 892 893
596 1 892 894
597 1 895 896
598 1 895 897
599 1 898 899
600 1 898 900
601 1 901 902
602 1 901 903
603 1 904 905
604 1 904 906
605 1 907 908
606 1 907 909
607 1 910 911
608 1 910 912
609 1 913 914
610 1 913 915
611 1 916 917
612 1 916 918
613 1 919 920
614 1 919 921
615 1 922 923
616 1 922 924
617 1 925 926
618 1 925 927
619 1 928 929
620 1 928 930
621 1 931 932
622 1 931 933
623 1 934 935
624 1 934 936
625 1 937 938
626 1 937 939
627 1 940 941
628 1 940 942
629 1 943 944
630 1 943 945
631 1 946 947
632 1 946 948
633 1 949 950
634 1 949 951
635 1 952 953
636 1 952 954
637 1 955 956
638 1 955 957
639 1 958 959
640 1 958 960
641 1 961 962
642 1 961 963
643 1 964 965
644 1 964 966
645 1 967 968
646 1 967 969
647 1 970 971
648 1 970 972
649 1 973 974
650 1 973 975
651 1 976 977
652 1 976 978
653 1 979 980
654 1 979 981
655 1 982 983
656 1 982 984
657 1 985 986
658 1 985 987
659 1 988 989
660 1 988 990
661 1 991 992
662 1 991 993
663 1 994 995
664 1 994 996
665 1 997 998
666 1 997 999
667 1 1000 1001
668 1 1000 1002
669 1 1003 1004
670 1 1003 1005
671 1 1006 1007
672 1 1006 1008
673 1 1009 1010
674 1 1009 1011
675 1 1012 1013
676 1 1012 1014
677 1 1015 1016
678 1 1015 1017
679 1 1018 1019
680 1 1018 1020
681 1 1021 1022
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683 1 1024 1025
684 1 1024 1026
685 1 1027 1028
686 1 1027 1029
687 1 1030 1031
688 1 1030 1032
689 1 1033 1034
690 1 1033 1035
691 1 1036 1037
692 1 1036 1038
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694 1 1039 1041
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720 1 1078 1080
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722 1 1081 1083
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725 1 1087 1088
726 1 1087 1089
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728 1 1090 1092
729 1 1093 1094
730 1 1093 1095
731 1 1096 1097
732 1 1096 1098
733 1 1099 1100
734 1 1099 1101
735 1 1102 1103
736 1 1102 1104
737 1 1105 1106
738 1 1105 1107
739 1 1108 1109
740 1 1108 1110
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742 1 1111 1113
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744 1 1114 1116
745 1 1117 1118
746 1 1117 1119
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749 1 1123 1124
750 1 1123 1125
751 1 1126 1127
752 1 1126 1128
753 1 1129 1130
754 1 1129 1131
755 1 1132 1133
756 1 1132 1134
757 1 1135 1136
758 1 1135 1137
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760 1 1138 1140
761 1 1141 1142
762 1 1141 1143
763 1 1144 1145
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765 1 1147 1148
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768 1 1150 1152
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770 1 1153 1155
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772 1 1156 1158
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779 1 1168 1169
780 1 1168 1170
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782 1 1171 1173
783 1 1174 1175
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1901 1 2851 2852
1902 1 2851 2853
1903 1 2854 2855
1904 1 2854 2856
1905 1 2857 2858
1906 1 2857 2859
1907 1 2860 2861
1908 1 2860 2862
1909 1 2863 2864
1910 1 2863 2865
1911 1 2866 2867
1912 1 2866 2868
1913 1 2869 2870
1914 1 2869 2871
1915 1 2872 2873
1916 1 2872 2874
1917 1 2875 2876
1918 1 2875 2877
1919 1 2878 2879
1920 1 2878 2880
1921 1 2881 2882
1922 1 2881 2883
1923 1 2884 2885
1924 1 2884 2886
1925 1 2887 2888
1926 1 2887 2889
1927 1 2890 2891
1928 1 2890 2892
1929 1 2893 2894
1930 1 2893 2895
1931 1 2896 2897
1932 1 2896 2898
1933 1 2899 2900
1934 1 2899 2901
1935 1 2902 2903
1936 1 2902 2904
1937 1 2905 2906
1938 1 2905 2907
1939 1 2908 2909
1940 1 2908 2910
1941 1 2911 2912
1942 1 2911 2913
1943 1 2914 2915
1944 1 2914 2916
1945 1 2917 2918
1946 1 2917 2919
1947 1 2920 2921
1948 1 2920 2922
1949 1 2923 2924
1950 1 2923 2925
1951 1 2926 2927
1952 1 2926 2928
1953 1 2929 2930
1954 1 2929 2931
1955 1 2932 2933
1956 1 2932 2934
1957 1 2935 2936
1958 1 2935 2937
1959 1 2938 2939
1960 1 2938 2940
1961 1 2941 2942
1962 1 2941 2943
1963 1 2944 2945
1964 1 2944 2946
1965 1 2947 2948
1966 1 2947 2949
1967 1 2950 2951
1968 1 2950 2952
1969 1 2953 2954
1970 1 2953 2955
1971 1 2956 2957
1972 1 2956 2958
1973 1 2959 2960
1974 1 2959 2961
1975 1 2962 2963
1976 1 2962 2964
1977 1 2965 2966
1978 1 2965 2967
1979 1 2968 2969
1980 1 2968 2970
1981 1 2971 2972
1982 1 2971 2973
1983 1 2974 2975
1984 1 2974 2976
1985 1 2977 2978
1986 1 2977 2979
1987 1 2980 2981
1988 1 2980 2982
1989 1 2983 2984
1990 1 2983 2985
1991 1 2986 2987
1992 1 2986 2988
1993 1 2989 2990
1994 1 2989 2991
1995 1 2992 2993
1996 1 2992 2994
1997 1 2995 2996
1998 1 2995 2997
1999 1 2998 2999
2000 1 2998 3000
2001 1 3001 3002
2002 1 3001 3003
2003 1 3004 3005
2004 1 3004 3006
2005 1 3007 3008
2006 1 3007 3009
2007 1 3010 3011
2008 1 3010 3012
2009 1 3013 3014
2010 1 3013 3015
2011 1 3016 3017
2012 1 3016 3018
2013 1 3019 3020
2014 1 3019 3021
2015 1 3022 3023
2016 1 3022 3024
2017 1 3025 3026
2018 1 3025 3027
2019 1 3028 3029
2020 1 3028 3030
2021 1 3031 3032
2022 1 3031 3033
2023 1 3034 3035
2024 1 3034 3036
2025 1 3037 3038
2026 1 3037 3039
2027 1 3040 3041
2028 1 3040 3042
2029 1 3043 3044
2030 1 3043 3045
2031 1 3046 3047
2032 1 3046 3048
2033 1 3049 3050
2034 1 3049 3051
2035 1 3052 3053
2036 1 3052 3054
2037 1 3055 3056
2038 1 3055 3057
2039 1 3058 3059
2040 1 3058 3060
2041 1 3061 3062
2042 1 3061 3063
2043 1 3064 3065
2044 1 3064 3066
2045 1 3067 3068
2046 1 3067 3069
2047 1 3070 3071
2048 1 3070 3072
2049 1 3073 3074
2050 1 3073 3075
2051 1 3076 3077
2052 1 3076 3078
2053 1 3079 3080
2054 1 3079 3081
2055 1 3082 3083
2056 1 3082 3084
2057 1 3085 3086
2058 1 3085 3087
2059 1 3088 3089
2060 1 3088 3090
2061 1 3091 3092
2062 1 3091 3093
2063 1 3094 3095
2064 1 3094 3096
2065 1 3097 3098
2066 1 3097 3099
2067 1 3100 3101
2068 1 3100 3102
2069 1 3103 3104
2070 1 3103 3105
2071 1 3106 3107
2072 1 3106 3108
2073 1 3109 3110
2074 1 3109 3111
2075 1 3112 3113
2076 1 3112 3114
2077 1 3115 3116
2078 1 3115 3117
2079 1 3118 3119
2080 1 3118 3120
2081 1 3121 3122
2082 1 3121 3123
2083 1 3124 3125
2084 1 3124 3126
2085 1 3127 3128
2086 1 3127 3129
2087 1 3130 3131
2088 1 3130 3132
2089 1 3133 3134
2090 1 3133 3135
2091 1 3136 3137
2092 1 3136 3138
2093 1 3139 3140
2094 1 3139 3141
2095 1 3142 3143
2096 1 3142 3144
2097 1 3145 3146
2098 1 3145 3147
2099 1 3148 3149
2100 1 3148 3150
2101 1 3151 3152
2102 1 3151 3153
2103 1 3154 3155
2104 1 3154 3156
2105 1 3157 3158
2106 1 3157 3159
2107 1 3160 3161
2108 1 3160 3162
2109 1 3163 3164
2110 1 3163 3165
2111 1 3166 3167
2112 1 3166 3168
2113 1 3169 3170
2114 1 3169 3171
2115 1 3172 3173
2116 1 3172 3174
2117 1 3175 3176
2118 1 3175 3177
2119 1 3178 3179
2120 1 3178 3180
2121 1 3181 3182
2122 1 3181 3183
2123 1 3184 3185
2124 1 3184 3186
2125 1 3187 3188
2126 1 3187 3189
2127 1 3190 3191
2128 1 3190 3192
2129 1 3193 3194
2130 1 3193 3195
2131 1 3196 3197
2132 1 3196 3198
2133 1 3199 3200
2134 1 3199 3201
2135 1 3202 3203
2136 1 3202 3204
2137 1 3205 3206
2138 1 3205 3207
2139 1 3208 3209
2140 1 3208 3210
2141 1 3211 3212
2142 1 3211 3213
2143 1 3214 3215
2144 1 3214 3216
2145 1 3217 3218
2146 1 3217 3219
2147 1 3220 3221
2148 1 3220 3222
2149 1 3223 3224
2150 1 3223 3225
2151 1 3226 3227
2152 1 3226 3228
2153 1 3229 3230
2154 1 3229 3231
2155 1 3232 3233
2156 1 3232 3234
2157 1 3235 3236
2158 1 3235 3237
2159 1 3238 3239
2160 1 3238 3240
2161 1 3241 3242
2162 1 3241 3243
2163 1 3244 3245
2164 1 3244 3246
2165 1 3247 3248
2166 1 3247 3249
2167 1 3250 3251
2168 1 3250 3252
2169 1 3253 3254
2170 1 3253 3255
2171 1 3256 3257
2172 1 3256 3258
2173 1 3259 3260
2174 1 3259 3261
2175 1 3262 3263
2176 1 3262 3264
2177 1 3265 3266
2178 1 3265 3267
2179 1 3268 3269
2180 1 3268 3270
2181 1 3271 3272
2182 1 3271 3273
2183 1 3274 3275
2184 1 3274 3276
2185 1 3277 3278
2186 1 3277 3279
2187 1 3280 3281
2188 1 3280 3282
2189 1 3283 3284
2190 1 3283 3285
2191 1 3286 3287
2192 1 3286 3288
2193 1 3289 3290
2194 1 3289 3291
2195 1 3292 3293
2196 1 3292 3294
2197 1 3295 3296
2198 1 3295 3297
2199 1 3298 3299
2200 1 3298 3300
Angles
1 1 2 1 3
2 1 5 4 6
3 1 8 7 9
4 1 11 10 12
5 1 14 13 15
6 1 17 16 18
7 1 20 19 21
8 1 23 22 24
9 1 26 25 27
10 1 29 28 30
11 1 32 31 33
12 1 35 34 36
13 1 38 37 39
14 1 41 40 42
15 1 44 43 45
16 1 47 46 48
17 1 50 49 51
18 1 53 52 54
19 1 56 55 57
20 1 59 58 60
21 1 62 61 63
22 1 65 64 66
23 1 68 67 69
24 1 71 70 72
25 1 74 73 75
26 1 77 76 78
27 1 80 79 81
28 1 83 82 84
29 1 86 85 87
30 1 89 88 90
31 1 92 91 93
32 1 95 94 96
33 1 98 97 99
34 1 101 100 102
35 1 104 103 105
36 1 107 106 108
37 1 110 109 111
38 1 113 112 114
39 1 116 115 117
40 1 119 118 120
41 1 122 121 123
42 1 125 124 126
43 1 128 127 129
44 1 131 130 132
45 1 134 133 135
46 1 137 136 138
47 1 140 139 141
48 1 143 142 144
49 1 146 145 147
50 1 149 148 150
51 1 152 151 153
52 1 155 154 156
53 1 158 157 159
54 1 161 160 162
55 1 164 163 165
56 1 167 166 168
57 1 170 169 171
58 1 173 172 174
59 1 176 175 177
60 1 179 178 180
61 1 182 181 183
62 1 185 184 186
63 1 188 187 189
64 1 191 190 192
65 1 194 193 195
66 1 197 196 198
67 1 200 199 201
68 1 203 202 204
69 1 206 205 207
70 1 209 208 210
71 1 212 211 213
72 1 215 214 216
73 1 218 217 219
74 1 221 220 222
75 1 224 223 225
76 1 227 226 228
77 1 230 229 231
78 1 233 232 234
79 1 236 235 237
80 1 239 238 240
81 1 242 241 243
82 1 245 244 246
83 1 248 247 249
84 1 251 250 252
85 1 254 253 255
86 1 257 256 258
87 1 260 259 261
88 1 263 262 264
89 1 266 265 267
90 1 269 268 270
91 1 272 271 273
92 1 275 274 276
93 1 278 277 279
94 1 281 280 282
95 1 284 283 285
96 1 287 286 288
97 1 290 289 291
98 1 293 292 294
99 1 296 295 297
100 1 299 298 300
101 1 302 301 303
102 1 305 304 306
103 1 308 307 309
104 1 311 310 312
105 1 314 313 315
106 1 317 316 318
107 1 320 319 321
108 1 323 322 324
109 1 326 325 327
110 1 329 328 330
111 1 332 331 333
112 1 335 334 336
113 1 338 337 339
114 1 341 340 342
115 1 344 343 345
116 1 347 346 348
117 1 350 349 351
118 1 353 352 354
119 1 356 355 357
120 1 359 358 360
121 1 362 361 363
122 1 365 364 366
123 1 368 367 369
124 1 371 370 372
125 1 374 373 375
126 1 377 376 378
127 1 380 379 381
128 1 383 382 384
129 1 386 385 387
130 1 389 388 390
131 1 392 391 393
132 1 395 394 396
133 1 398 397 399
134 1 401 400 402
135 1 404 403 405
136 1 407 406 408
137 1 410 409 411
138 1 413 412 414
139 1 416 415 417
140 1 419 418 420
141 1 422 421 423
142 1 425 424 426
143 1 428 427 429
144 1 431 430 432
145 1 434 433 435
146 1 437 436 438
147 1 440 439 441
148 1 443 442 444
149 1 446 445 447
150 1 449 448 450
151 1 452 451 453
152 1 455 454 456
153 1 458 457 459
154 1 461 460 462
155 1 464 463 465
156 1 467 466 468
157 1 470 469 471
158 1 473 472 474
159 1 476 475 477
160 1 479 478 480
161 1 482 481 483
162 1 485 484 486
163 1 488 487 489
164 1 491 490 492
165 1 494 493 495
166 1 497 496 498
167 1 500 499 501
168 1 503 502 504
169 1 506 505 507
170 1 509 508 510
171 1 512 511 513
172 1 515 514 516
173 1 518 517 519
174 1 521 520 522
175 1 524 523 525
176 1 527 526 528
177 1 530 529 531
178 1 533 532 534
179 1 536 535 537
180 1 539 538 540
181 1 542 541 543
182 1 545 544 546
183 1 548 547 549
184 1 551 550 552
185 1 554 553 555
186 1 557 556 558
187 1 560 559 561
188 1 563 562 564
189 1 566 565 567
190 1 569 568 570
191 1 572 571 573
192 1 575 574 576
193 1 578 577 579
194 1 581 580 582
195 1 584 583 585
196 1 587 586 588
197 1 590 589 591
198 1 593 592 594
199 1 596 595 597
200 1 599 598 600
201 1 602 601 603
202 1 605 604 606
203 1 608 607 609
204 1 611 610 612
205 1 614 613 615
206 1 617 616 618
207 1 620 619 621
208 1 623 622 624
209 1 626 625 627
210 1 629 628 630
211 1 632 631 633
212 1 635 634 636
213 1 638 637 639
214 1 641 640 642
215 1 644 643 645
216 1 647 646 648
217 1 650 649 651
218 1 653 652 654
219 1 656 655 657
220 1 659 658 660
221 1 662 661 663
222 1 665 664 666
223 1 668 667 669
224 1 671 670 672
225 1 674 673 675
226 1 677 676 678
227 1 680 679 681
228 1 683 682 684
229 1 686 685 687
230 1 689 688 690
231 1 692 691 693
232 1 695 694 696
233 1 698 697 699
234 1 701 700 702
235 1 704 703 705
236 1 707 706 708
237 1 710 709 711
238 1 713 712 714
239 1 716 715 717
240 1 719 718 720
241 1 722 721 723
242 1 725 724 726
243 1 728 727 729
244 1 731 730 732
245 1 734 733 735
246 1 737 736 738
247 1 740 739 741
248 1 743 742 744
249 1 746 745 747
250 1 749 748 750
251 1 752 751 753
252 1 755 754 756
253 1 758 757 759
254 1 761 760 762
255 1 764 763 765
256 1 767 766 768
257 1 770 769 771
258 1 773 772 774
259 1 776 775 777
260 1 779 778 780
261 1 782 781 783
262 1 785 784 786
263 1 788 787 789
264 1 791 790 792
265 1 794 793 795
266 1 797 796 798
267 1 800 799 801
268 1 803 802 804
269 1 806 805 807
270 1 809 808 810
271 1 812 811 813
272 1 815 814 816
273 1 818 817 819
274 1 821 820 822
275 1 824 823 825
276 1 827 826 828
277 1 830 829 831
278 1 833 832 834
279 1 836 835 837
280 1 839 838 840
281 1 842 841 843
282 1 845 844 846
283 1 848 847 849
284 1 851 850 852
285 1 854 853 855
286 1 857 856 858
287 1 860 859 861
288 1 863 862 864
289 1 866 865 867
290 1 869 868 870
291 1 872 871 873
292 1 875 874 876
293 1 878 877 879
294 1 881 880 882
295 1 884 883 885
296 1 887 886 888
297 1 890 889 891
298 1 893 892 894
299 1 896 895 897
300 1 899 898 900
301 1 902 901 903
302 1 905 904 906
303 1 908 907 909
304 1 911 910 912
305 1 914 913 915
306 1 917 916 918
307 1 920 919 921
308 1 923 922 924
309 1 926 925 927
310 1 929 928 930
311 1 932 931 933
312 1 935 934 936
313 1 938 937 939
314 1 941 940 942
315 1 944 943 945
316 1 947 946 948
317 1 950 949 951
318 1 953 952 954
319 1 956 955 957
320 1 959 958 960
321 1 962 961 963
322 1 965 964 966
323 1 968 967 969
324 1 971 970 972
325 1 974 973 975
326 1 977 976 978
327 1 980 979 981
328 1 983 982 984
329 1 986 985 987
330 1 989 988 990
331 1 992 991 993
332 1 995 994 996
333 1 998 997 999
334 1 1001 1000 1002
335 1 1004 1003 1005
336 1 1007 1006 1008
337 1 1010 1009 1011
338 1 1013 1012 1014
339 1 1016 1015 1017
340 1 1019 1018 1020
341 1 1022 1021 1023
342 1 1025 1024 1026
343 1 1028 1027 1029
344 1 1031 1030 1032
345 1 1034 1033 1035
346 1 1037 1036 1038
347 1 1040 1039 1041
348 1 1043 1042 1044
349 1 1046 1045 1047
350 1 1049 1048 1050
351 1 1052 1051 1053
352 1 1055 1054 1056
353 1 1058 1057 1059
354 1 1061 1060 1062
355 1 1064 1063 1065
356 1 1067 1066 1068
357 1 1070 1069 1071
358 1 1073 1072 1074
359 1 1076 1075 1077
360 1 1079 1078 1080
361 1 1082 1081 1083
362 1 1085 1084 1086
363 1 1088 1087 1089
364 1 1091 1090 1092
365 1 1094 1093 1095
366 1 1097 1096 1098
367 1 1100 1099 1101
368 1 1103 1102 1104
369 1 1106 1105 1107
370 1 1109 1108 1110
371 1 1112 1111 1113
372 1 1115 1114 1116
373 1 1118 1117 1119
374 1 1121 1120 1122
375 1 1124 1123 1125
376 1 1127 1126 1128
377 1 1130 1129 1131
378 1 1133 1132 1134
379 1 1136 1135 1137
380 1 1139 1138 1140
381 1 1142 1141 1143
382 1 1145 1144 1146
383 1 1148 1147 1149
384 1 1151 1150 1152
385 1 1154 1153 1155
386 1 1157 1156 1158
387 1 1160 1159 1161
388 1 1163 1162 1164
389 1 1166 1165 1167
390 1 1169 1168 1170
391 1 1172 1171 1173
392 1 1175 1174 1176
393 1 1178 1177 1179
394 1 1181 1180 1182
395 1 1184 1183 1185
396 1 1187 1186 1188
397 1 1190 1189 1191
398 1 1193 1192 1194
399 1 1196 1195 1197
400 1 1199 1198 1200
401 1 1202 1201 1203
402 1 1205 1204 1206
403 1 1208 1207 1209
404 1 1211 1210 1212
405 1 1214 1213 1215
406 1 1217 1216 1218
407 1 1220 1219 1221
408 1 1223 1222 1224
409 1 1226 1225 1227
410 1 1229 1228 1230
411 1 1232 1231 1233
412 1 1235 1234 1236
413 1 1238 1237 1239
414 1 1241 1240 1242
415 1 1244 1243 1245
416 1 1247 1246 1248
417 1 1250 1249 1251
418 1 1253 1252 1254
419 1 1256 1255 1257
420 1 1259 1258 1260
421 1 1262 1261 1263
422 1 1265 1264 1266
423 1 1268 1267 1269
424 1 1271 1270 1272
425 1 1274 1273 1275
426 1 1277 1276 1278
427 1 1280 1279 1281
428 1 1283 1282 1284
429 1 1286 1285 1287
430 1 1289 1288 1290
431 1 1292 1291 1293
432 1 1295 1294 1296
433 1 1298 1297 1299
434 1 1301 1300 1302
435 1 1304 1303 1305
436 1 1307 1306 1308
437 1 1310 1309 1311
438 1 1313 1312 1314
439 1 1316 1315 1317
440 1 1319 1318 1320
441 1 1322 1321 1323
442 1 1325 1324 1326
443 1 1328 1327 1329
444 1 1331 1330 1332
445 1 1334 1333 1335
446 1 1337 1336 1338
447 1 1340 1339 1341
448 1 1343 1342 1344
449 1 1346 1345 1347
450 1 1349 1348 1350
451 1 1352 1351 1353
452 1 1355 1354 1356
453 1 1358 1357 1359
454 1 1361 1360 1362
455 1 1364 1363 1365
456 1 1367 1366 1368
457 1 1370 1369 1371
458 1 1373 1372 1374
459 1 1376 1375 1377
460 1 1379 1378 1380
461 1 1382 1381 1383
462 1 1385 1384 1386
463 1 1388 1387 1389
464 1 1391 1390 1392
465 1 1394 1393 1395
466 1 1397 1396 1398
467 1 1400 1399 1401
468 1 1403 1402 1404
469 1 1406 1405 1407
470 1 1409 1408 1410
471 1 1412 1411 1413
472 1 1415 1414 1416
473 1 1418 1417 1419
474 1 1421 1420 1422
475 1 1424 1423 1425
476 1 1427 1426 1428
477 1 1430 1429 1431
478 1 1433 1432 1434
479 1 1436 1435 1437
480 1 1439 1438 1440
481 1 1442 1441 1443
482 1 1445 1444 1446
483 1 1448 1447 1449
484 1 1451 1450 1452
485 1 1454 1453 1455
486 1 1457 1456 1458
487 1 1460 1459 1461
488 1 1463 1462 1464
489 1 1466 1465 1467
490 1 1469 1468 1470
491 1 1472 1471 1473
492 1 1475 1474 1476
493 1 1478 1477 1479
494 1 1481 1480 1482
495 1 1484 1483 1485
496 1 1487 1486 1488
497 1 1490 1489 1491
498 1 1493 1492 1494
499 1 1496 1495 1497
500 1 1499 1498 1500
501 1 1502 1501 1503
502 1 1505 1504 1506
503 1 1508 1507 1509
504 1 1511 1510 1512
505 1 1514 1513 1515
506 1 1517 1516 1518
507 1 1520 1519 1521
508 1 1523 1522 1524
509 1 1526 1525 1527
510 1 1529 1528 1530
511 1 1532 1531 1533
512 1 1535 1534 1536
513 1 1538 1537 1539
514 1 1541 1540 1542
515 1 1544 1543 1545
516 1 1547 1546 1548
517 1 1550 1549 1551
518 1 1553 1552 1554
519 1 1556 1555 1557
520 1 1559 1558 1560
521 1 1562 1561 1563
522 1 1565 1564 1566
523 1 1568 1567 1569
524 1 1571 1570 1572
525 1 1574 1573 1575
526 1 1577 1576 1578
527 1 1580 1579 1581
528 1 1583 1582 1584
529 1 1586 1585 1587
530 1 1589 1588 1590
531 1 1592 1591 1593
532 1 1595 1594 1596
533 1 1598 1597 1599
534 1 1601 1600 1602
535 1 1604 1603 1605
536 1 1607 1606 1608
537 1 1610 1609 1611
538 1 1613 1612 1614
539 1 1616 1615 1617
540 1 1619 1618 1620
541 1 1622 1621 1623
542 1 1625 1624 1626
543 1 1628 1627 1629
544 1 1631 1630 1632
545 1 1634 1633 1635
546 1 1637 1636 1638
547 1 1640 1639 1641
548 1 1643 1642 1644
549 1 1646 1645 1647
550 1 1649 1648 1650
551 1 1652 1651 1653
552 1 1655 1654 1656
553 1 1658 1657 1659
554 1 1661 1660 1662
555 1 1664 1663 1665
556 1 1667 1666 1668
557 1 1670 1669 1671
558 1 1673 1672 1674
559 1 1676 1675 1677
560 1 1679 1678 1680
561 1 1682 1681 1683
562 1 1685 1684 1686
563 1 1688 1687 1689
564 1 1691 1690 1692
565 1 1694 1693 1695
566 1 1697 1696 1698
567 1 1700 1699 1701
568 1 1703 1702 1704
569 1 1706 1705 1707
570 1 1709 1708 1710
571 1 1712 1711 1713
572 1 1715 1714 1716
573 1 1718 1717 1719
574 1 1721 1720 1722
575 1 1724 1723 1725
576 1 1727 1726 1728
577 1 1730 1729 1731
578 1 1733 1732 1734
579 1 1736 1735 1737
580 1 1739 1738 1740
581 1 1742 1741 1743
582 1 1745 1744 1746
583 1 1748 1747 1749
584 1 1751 1750 1752
585 1 1754 1753 1755
586 1 1757 1756 1758
587 1 1760 1759 1761
588 1 1763 1762 1764
589 1 1766 1765 1767
590 1 1769 1768 1770
591 1 1772 1771 1773
592 1 1775 1774 1776
593 1 1778 1777 1779
594 1 1781 1780 1782
595 1 1784 1783 1785
596 1 1787 1786 1788
597 1 1790 1789 1791
598 1 1793 1792 1794
599 1 1796 1795 1797
600 1 1799 1798 1800
601 1 1802 1801 1803
602 1 1805 1804 1806
603 1 1808 1807 1809
604 1 1811 1810 1812
605 1 1814 1813 1815
606 1 1817 1816 1818
607 1 1820 1819 1821
608 1 1823 1822 1824
609 1 1826 1825 1827
610 1 1829 1828 1830
611 1 1832 1831 1833
612 1 1835 1834 1836
613 1 1838 1837 1839
614 1 1841 1840 1842
615 1 1844 1843 1845
616 1 1847 1846 1848
617 1 1850 1849 1851
618 1 1853 1852 1854
619 1 1856 1855 1857
620 1 1859 1858 1860
621 1 1862 1861 1863
622 1 1865 1864 1866
623 1 1868 1867 1869
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Vasilii Artyukhov
Aug 7, 2011, 5:29:41 PM8/7/11
to nanoengi...@googlegroups.com
On Sun, Aug 7, 2011 at 4:25 AM, Bruce Allen <clau...@gmail.com> wrote:
I'm attending the LAMMPS workshop this week in Albuquerque NM.
Good, I was actually considering going there, too, but then another conference sprung up, so I can't go. In case the devs ask you what to implement next, could you please tell them you really can't live without the v-rescale thermostat? :)
I then used another program I modified to
generate a LAMMPS input file.
By the way, there's a nice Tcl tool for that distributed with VMD, it's called topotools. You may want to give it a try.
I ran NPT for 100,000 timesteps (1 femtosecond step) and another 100,000 of NVT using the same timestep.
1 fs is generally OK but bear in mind that for some sophisticated forcefields involving polarizability or charge equilibration (e.g. ReaxFF) may need smaller time steps to produce stable dynamics. And in case of water, people sometimes treat water molecules as rigid, which can allow using an even larger time step. (LAMMPS actually has a very good rigid body integrator which could theoretically be very useful for NE1)
I did plot some of the thermo data for 50,000 steps for NPT and the temperature varies due to the Nose-Hoover thermostat by about 10 Kelvins. The pressure continues to vary by 3 atmospheres!
That's OK, all thermodynamic quantities are stochastic by nature, and pressure has a particularly nasty scaling with system size (http://en.wikipedia.org/wiki/Thermal_fluctuations#Fluctuations_of_the_fundamental_thermodynamic_quantities). In MD you need really huge system sizes to get rid of these fluctuations. The only quantity that is not expected to fluctuate is the total energy in an NVE run, that is if you're using a reasonable time step :) Generally NPT is not very practical unless you're really expecting the simulation box to change during your simulation, e.g. if you're dealing with a phase transition.
I have attached the LAMMPS files for review.
It's actually more convenient when you attach the files to the email instead of pasting in their content :)
I was hoping the pressure would stablize in the NPT run and then the NVT run would give me the "equilibrium run" I need to watch the movement of the water.
From what I see, your box size looks waaaaaaaaaaaaaaay too large for 1000 water molecules. This means you're actually simulating a water droplet instead of bulk liquid. Then it doesn't make much sense to use NPT anyway. The kspace_style keyword is also out of its context presently.
I hope to do this same type of experiment with lots of polymer and a few water molecules. I was hoping to run the 100 water molecule system in NanoEngineer-1 using its integrated GROMACS engine and compare the results with LAMMPS.
I'm not sure about how good the COMPASS parametrization is for water, but certainly COMPASS is not supported by GROMACS, and this NanoDynamics forcefield that NE1 uses is definitely not parametrized with liquid water in mind, so I don't think it makes much sense to do such a comparison.
Best regards,
Vasya
Bruce Allen
Aug 8, 2011, 2:47:44 AM8/8/11
to nanoengi...@googlegroups.com
Thanks for you insight. I was using COMPASS because other research was published using COMPASS, water and polymers.
I build the box of water by drawing and typing the 1000 water molecules by hand in NE1 and then my other program reads the MMP file and generates
min and max values for X, Y and Z. I was hoping to run NPT to "equilbriate the system to some final volume. Then run NVT to measure the movement of the water. I run minimize before any MD runs.
I was using the kspace because the peptide example uses it. Looked like the kspace option was used to support long rang Coulombic interactions.
Sounds like I need to study the GROMACS interface to NanoEngineer-1 and integrate LAMMPS in the same manner and not try to compare GROMACS to LAMMPS. I was assuming that all MD simulatiors wanted to get as close to reality as they could and that GROMACS/NanoDynamics should generate
data that is a rough approaximation to LAMMPS/COMPASS.
I will reduce my step size to gove me better pressures in addition to increasing system size. I can build a system of 1,000,000 atoms an run the system across many computers if needed. I can also use the replicate feature in LAMMPS to build additional identical systems.
I don't have a good feel for the reality of a polyethylene system containing water. The voids between polyethylene molecules could be empty? or contain nitrogen, oxygen, carbon dioxide, etc. The void composition could affect how the water moves in the polyethylene? Ultimately, I want to build a
DGEBA/IPD system and simulate the water moving through it.
Thanks again for your input!
I build the box of water by drawing and typing the 1000 water molecules by hand in NE1 and then my other program reads the MMP file and generates
min and max values for X, Y and Z. I was hoping to run NPT to "equilbriate the system to some final volume. Then run NVT to measure the movement of the water. I run minimize before any MD runs.
I was using the kspace because the peptide example uses it. Looked like the kspace option was used to support long rang Coulombic interactions.
Sounds like I need to study the GROMACS interface to NanoEngineer-1 and integrate LAMMPS in the same manner and not try to compare GROMACS to LAMMPS. I was assuming that all MD simulatiors wanted to get as close to reality as they could and that GROMACS/NanoDynamics should generate
data that is a rough approaximation to LAMMPS/COMPASS.
I will reduce my step size to gove me better pressures in addition to increasing system size. I can build a system of 1,000,000 atoms an run the system across many computers if needed. I can also use the replicate feature in LAMMPS to build additional identical systems.
I don't have a good feel for the reality of a polyethylene system containing water. The voids between polyethylene molecules could be empty? or contain nitrogen, oxygen, carbon dioxide, etc. The void composition could affect how the water moves in the polyethylene? Ultimately, I want to build a
DGEBA/IPD system and simulate the water moving through it.
Thanks again for your input!
Eugen Leitl
Aug 8, 2011, 2:54:39 AM8/8/11
to nanoengi...@googlegroups.com
On Mon, Aug 08, 2011 at 12:47:44AM -0600, Bruce Allen wrote:
> I don't have a good feel for the reality of a polyethylene system containing
> water. The voids between polyethylene molecules could be empty? or contain
Polyethylene is hydrophobic, so equilibrium would be a clump of polymer
with water outside. Achieving equilibrium would probably take too long
with MD alone.
> nitrogen, oxygen, carbon dioxide, etc. The void composition could affect how
> the water moves in the polyethylene? Ultimately, I want to build a
> DGEBA/IPD system and simulate the water moving through it.
>
> Thanks again for your input!
--
Eugen* Leitl <a href="http://leitl.org">leitl</a> http://leitl.org
______________________________________________________________
ICBM: 48.07100, 11.36820 http://www.ativel.com http://postbiota.org
8B29F6BE: 099D 78BA 2FD3 B014 B08A 7779 75B0 2443 8B29 F6BE
Bruce Allen
Aug 8, 2011, 7:16:07 PM8/8/11
to nanoengi...@googlegroups.com
Using NanoEngineer-1 I can draw the water inside the PE matrix, but I'm sure the water would work it's way out during the
run to equilibriate it?
The DGEBA/IPD system has unsaturated sites that water may spend time?
Thanks again for your help
run to equilibriate it?
The DGEBA/IPD system has unsaturated sites that water may spend time?
Thanks again for your help
Vasilii Artyukhov
Aug 8, 2011, 7:28:35 PM8/8/11
to nanoengi...@googlegroups.com
On Mon, Aug 8, 2011 at 1:47 AM, Bruce Allen <clau...@gmail.com> wrote:
I was using the kspace because the peptide example uses it. Looked like the kspace option was used to support long rang Coulombic interactions.
kspace is useful for periodic calculations but makes no sense for an isolated system. If your initial system did condense in bulk water during the NPT phase, then it's OK.
Sounds like I need to study the GROMACS interface to NanoEngineer-1 and integrate LAMMPS in the same manner and not try to compare GROMACS to LAMMPS. I was assuming that all MD simulatiors wanted to get as close to reality as they could and that GROMACS/NanoDynamics should generate
data that is a rough approaximation to LAMMPS/COMPASS.
Of course it makes sense to compare different forcefields, but only for such systems that all the forcefields you're comparing were actually optimized for. (Otherwise you'd be just comparing random numbers to random numbers.)
I will reduce my step size to gove me better pressures in addition to increasing system size.
The time step doesn't have much to do with this. It may be important for very small and very stiff systems, where a long time step can lead to oscillation build-up and instabilities of integration, but I don't think this is likely for water. The fluctuations you're seeing are to be expected, and there's no way to get rid of them. And you don't even want to, what you're really interested in is the averages of pressure and volume, and these should converge reasonably quickly.
I can build a system of 1,000,000 atoms an run the system across many computers if needed.
I'm pretty sure 10^6 atoms is not needed for most sane purposes :)
Regards,
Vasya
Eugen Leitl
Aug 9, 2011, 4:55:17 AM8/9/11
to nanoengi...@googlegroups.com
On Mon, Aug 08, 2011 at 05:16:07PM -0600, Bruce Allen wrote:
> Using NanoEngineer-1 I can draw the water inside the PE matrix, but I'm sure
> the water would work it's way out during the
> run to equilibriate it?
> Using NanoEngineer-1 I can draw the water inside the PE matrix, but I'm sure
> the water would work it's way out during the
> run to equilibriate it?
You will lose most water from the polymer if it's warm enough
(melting range is 420-430 K) and you wait long enough. I don't
think you can wait long enough just with MD, given it has ~1 fs
time steps. Are you doing simulated annealing?
> The DGEBA/IPD system has unsaturated sites that water may spend time?
DGEBA has hydroxy groups, right? So it will retain water.
> Thanks again for your help
--
Bruce Allen
Aug 20, 2011, 10:01:52 PM8/20/11
to nanoengi...@googlegroups.com
Hi,
Sorry I have not been back recently. I learned alot at the workshop. I learned about a tool called packmol. It's written in FORTRAN and the source is available for use. The tool is to be used to generated an initial cell of molecules for simulation. This is arrived at by turning the problem into a packing problem. All atoms in a molecule already have a constraint for distance based on their bonding. However, atoms in different molecules must be at least some tolerance, say 2 angstroms, apart from one another. An optimization problem is created to prevent short range repulsive forces from creating divergence later on in the MD simulation.
check out: http://www.ime.unicamp.br/~martinez/packmol/ <== read the two papers on this site that gives the details.
I spent the last week adding a new feature to the tool. I can read in an MMP file which contains COMPASS force field values for the atoms in the molecules. Packmol does its thing with the translations and rotations to create some
number of molecules in the cell and then my new code writes out an MMP file for the cell containing the COMPASS
data as well as the new coordinates.
I have received comments from others to do simulated annealing. I would like to try it.
I really apprieciate your insight. I hope I can get my thesis written and hopefully be the end of September I can
be ready to graduate.
I would like to collaborate with all who would like to take NanoEngineer-1 further into the MD world and maybe use it to interface with Gaussian.
Sorry I have not been back recently. I learned alot at the workshop. I learned about a tool called packmol. It's written in FORTRAN and the source is available for use. The tool is to be used to generated an initial cell of molecules for simulation. This is arrived at by turning the problem into a packing problem. All atoms in a molecule already have a constraint for distance based on their bonding. However, atoms in different molecules must be at least some tolerance, say 2 angstroms, apart from one another. An optimization problem is created to prevent short range repulsive forces from creating divergence later on in the MD simulation.
check out: http://www.ime.unicamp.br/~martinez/packmol/ <== read the two papers on this site that gives the details.
I spent the last week adding a new feature to the tool. I can read in an MMP file which contains COMPASS force field values for the atoms in the molecules. Packmol does its thing with the translations and rotations to create some
number of molecules in the cell and then my new code writes out an MMP file for the cell containing the COMPASS
data as well as the new coordinates.
I have received comments from others to do simulated annealing. I would like to try it.
I really apprieciate your insight. I hope I can get my thesis written and hopefully be the end of September I can
be ready to graduate.
I would like to collaborate with all who would like to take NanoEngineer-1 further into the MD world and maybe use it to interface with Gaussian.
Vasilii Artyukhov
Aug 23, 2011, 9:48:41 AM8/23/11
to nanoengi...@googlegroups.com
Congratulations on your progress!
On Sun, Aug 21, 2011 at 6:01 AM, Bruce Allen <clau...@gmail.com> wrote:
I hope I can get my thesis written and hopefully be the end of September I can
be ready to graduate.
Well, good luck with the thesis! By the way, which school and program are you in and what's the degree you're getting?
I would like to collaborate with all who would like to take NanoEngineer-1 further into the MD world
Sure. Interfacing NE1 with LAMMPS in a flexible manner would seem a really nice extension of capabilities...
and maybe use it to interface with Gaussian.
...but, please, no Gaussian: 1) it's slow, 2) QM:MM is a more remote goal than a decent MD engine, 3) I think there already is some support for GAMESS
Godzilla1138
Aug 27, 2011, 4:05:47 AM8/27/11
to nanoengineer-dev
University of Denver , Masters (for now) in Materials Science.
Gaussian is slow but it's doing lots of stuff behind the scenes.
I want to try building some force fields with it.
Do you know any of the details of the type of ensembles NanoEngineer-1
is running with GROMACS and how GROMACS interfaces with it?
I saw where another Python guy had legacy, depricated Numpy, code
and Windows 7 broke it. A big step forward for NanoEngineer-1 would be
to update the code to not use all the add in packages that are out of
date. Maybe go to Python 3 if that's a good step?
OpenBabel contains ring perception code that could be used inside
NanaoEngineer-1 to do automagic atom typing like other commercial
packages to. It could also be used to determine geometry of planes in
rings for collision detection. This would be cool to add so MD cell
builder could be a feature internal as well.
Thanks for your words of encouragement. If you get to the Denver area
let me know.
I will be posting my changes to source forge after I graduate.
On Aug 23, 7:48 am, Vasilii Artyukhov <darth.va...@gmail.com> wrote:
> Congratulations on your progress!
>
Gaussian is slow but it's doing lots of stuff behind the scenes.
I want to try building some force fields with it.
Do you know any of the details of the type of ensembles NanoEngineer-1
is running with GROMACS and how GROMACS interfaces with it?
I saw where another Python guy had legacy, depricated Numpy, code
and Windows 7 broke it. A big step forward for NanoEngineer-1 would be
to update the code to not use all the add in packages that are out of
date. Maybe go to Python 3 if that's a good step?
OpenBabel contains ring perception code that could be used inside
NanaoEngineer-1 to do automagic atom typing like other commercial
packages to. It could also be used to determine geometry of planes in
rings for collision detection. This would be cool to add so MD cell
builder could be a feature internal as well.
Thanks for your words of encouragement. If you get to the Denver area
let me know.
I will be posting my changes to source forge after I graduate.
On Aug 23, 7:48 am, Vasilii Artyukhov <darth.va...@gmail.com> wrote:
> Congratulations on your progress!
>
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