[gmx-developers] decoupling in free energy calculations for binding

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Thu Jun 23 16:02:45 CEST 2011

> I don't think so.
> The pull potential code is basically adding a potential term.
> But for version 4 I put in lambda dependence, so it can be used
> together with the free energy code.
> This also allows you to change the restraint on a ligand as a function
> of lambda.

I think we're agreeing -- you are pointing out that you have already linked
the pull code and the free energy code -- I'm just saying that I should be
talking to the pull code people to make sure that everything interoperates
in a useful and hopefully more easily understood way.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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