Re: torsion restraints in GIBBS

From: David A. Case <case_at_scripps.edu>
Date: Tue 5 Nov 2002 08:20:57 -0800

On Tue, Nov 05, 2002, Jose Ramon Blas wrote:

> sander restraints are easy to introduce. Is there any way of
> maintainig the restrained degrees of freedom during a gibbs
> TI calculation?? (I want them to be harmonically fixed with
> constants non-varying with lambda)
>

Restraints in gibbs are described on pp. 184-188 of the Users' Manual.
They are quite flexible.

..good luck...dac 


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Received on Tue Nov 05 2002 - 08:20:57 PST
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