AMBER Archive (2002)

Subject: torsion restraints in GIBBS

From: Jose Ramon Blas (jramon_at_ub222059.pcb.ub.es)
Date: Tue Nov 05 2002 - 18:35:44 CST

On Mon, 4 Nov 2002, Carlos Simmerling wrote:

> I am not sure how leap applies torsion restraints,
> but including them inside sander is relatively simple
> and works well.
> Carlos

Hi Carlos, (and all)
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)

Thanks for your answer,

--------------------------------------------------------------------------
Jose R. Blas
Molecular Modelling & Bioinformatics e-mail:jramon_at_mmb.pcb.ub.es
IRBB, Parc Cientific de Barcelona phone: + 34 93 40371 55
C/Josep Samitier 1-5,
08028 Barcelona
SPAIN