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:
<div> &COLVAR<br /> &DISTANCE<br /> ATOMS 289 674<br /> &END DISTANCE<br /> &END COLVAR<br /></div><div>......</div><div> &CONSTRAINT<br /> &FIXED_ATOMS<br /> COMPONENTS_TO_FIX XYZ<br /> LIST 289<br /> &END FIXED_ATOMS<br /> &COLLECTIVE<br /> INTERMOLECULAR T<br /> COLVAR 1<br /> TARGET [angstrom] 31.9081<br /> TARGET_GROWTH [angstrom*fs^-1] -0.0008<br /> &END COLLECTIVE<br /> &LAGRANGE_MULTIPLIERS ON<br /> COMMON_ITERATION_LEVELS 1<br /> FILENAME ./lagrange.dat<br /> &END LAGRANGE_MULTIPLIERS<br /> SHAKE_TOLERANCE 0.00001<br /> &END CONSTRAINT<br /></div><div>.......</div><div><b>Question 1</b>:
Why do the Shake Lagrangian multipliers appear with four components, for example:
</div><div>Shake Lagrangian Multipliers: 0.188781938 0.000000000 0.000000000 0.000000000</div><div>
In another test case I ran, only a single value was printed. What determines whether the output has one or multiple components?
</div><div><b>Question 2</b>: 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.<br /></div>
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