On Wed, Sep 15, 2004, Chunhu Tan wrote:
>
> I want to calculate the electrostatic solvation free energy of a
> residual (which is position "constrained") in water. I know ibelly cannot
> work with ICFE, so I use NTR=1. My question is, if I can use a large
> force constant (say, 500) because I want to "frozen" the residual? If this
> strong restraint will affect the result of DV/DL? If yes, how can I
> estimate it?
>
A force constant in the range of 10-50 will keep the residue very close to
its initial position, and should not cause instabilities in the MD
integration. You could always "do the experiment": try calculations with
varying values for the force constant, and see what happens.
....dac
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Received on Thu Sep 16 2004 - 16:53:00 PDT
