I am running a constrained MD simulation where atom A is driven to approach atom B, with atom B fixed during the simulation. The relevant parts of my input are as follows:
&COLVAR
&DISTANCE
ATOMS 289 674
&END DISTANCE
&END COLVAR
......
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 289
&END FIXED_ATOMS
&COLLECTIVE
INTERMOLECULAR T
COLVAR 1
TARGET [angstrom] 31.9081
TARGET_GROWTH [angstrom*fs^-1] -0.0008
&END COLLECTIVE
&LAGRANGE_MULTIPLIERS ON
COMMON_ITERATION_LEVELS 1
FILENAME ./lagrange.dat
&END LAGRANGE_MULTIPLIERS
SHAKE_TOLERANCE 0.00001
&END CONSTRAINT
.......
Question 1:
Why do the Shake Lagrangian multipliers appear with four components, for example:
Shake Lagrangian Multipliers: 0.188781938 0.000000000 0.000000000 0.000000000
In another test case I ran, only a single value was printed. What determines whether the output has one or multiple components?
Question 2: Are the units of the Shake Lagrangian multipliers given in Hartree/Bohr, regardless of the fact that the TARGET and TARGET_GROWTH values were specified in angstroms and angstrom/fs? I am asking because the free energy obtained from integrating the Shake Lagrangian multipliers appears to be unphysically large.