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

[Shirts, Michael (mrs5pt)]

> 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.

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821