AMBER Archive (2002)

Subject: Re: torsion restraints in GIBBS

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 05 2002 - 10:20:57 CST

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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