Re: Proline hybrid topology file for FEP

From: JC Gumbart (
Date: Tue Aug 24 2010 - 14:49:16 CDT

I don't think you can make such a change using FEP, because of the bond that is lost.

On Aug 20, 2010, at 7:54 PM, Payel Das wrote:

> Dear namd users:
> Does anybody have a topology file for Pro-->X (X=any amino acid)
> mutation to run Free energy perturbation? I f yes, it will be great
> help if you can share the file with me.
> Many thanks in advance
> Payel Das
> IBM Thomas J. Watson Research Center

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