[gmx-users] Re: Need protein-ligand free energy calculation tutorial

Michael Shirts mrshirts at gmail.com
Thu Sep 19 14:36:32 CEST 2013

There are some starter files here:


Which can be used in conjunction with the Alchemistry.org instructions.

But it needs to be updated a bit more . . .

On Thu, Sep 19, 2013 at 3:38 AM, hsp85 <sfilkin at gmail.com> wrote:
> Actually,
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/
> there are two different manuals - one about free energy calculation and
> other about protein ligand complexes.
> This page is also can be helpfull
> http://www.alchemistry.org/wiki/Category:Free_Energy_How-to%27s
> Sergey Filkin
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