On Tue, Nov 07, 2006, Biswa Ranjan Meher wrote:
>
> For my protein-drug system: we are doing the free energy perturbations in a
> transformation of ILE ---> VAL using the TI method.
You should probably do this in two phases. First, remove the charges from ILE,
using klambda=1. Then, change the vdW parameters from ILE -> VAL, using
klambda >=4. Values between 4 and 6 have been used, but 4 itself should be
fine.
...good luck...dac
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Received on Wed Nov 08 2006 - 06:07:34 PST
