[gmx-users] Free energy calculations

[Mark Abraham]

Hi,

There's a very large literature on binding free energy calculations, and
most of the methods can be implemented in GROMACS.

Mark

On Thu, 2 Mar 2017 06:50 Amir Zeb <zebamir85 at gmail.com> wrote:

> Hello gmx-users
>
> I wanted to compute binding free energy for a protein-ligand complex by
> gromacs. I sued MM/PBSA approach
>
> http://rashmikumari.github.io/g_mmpbsa/
>
> but here the entropic terms could not be computed which is the backbone
> limitation to restrict the actual free energy determination.
>
> Please let me know how may I calculate binding free energy in gromacs other
> than MM/PBSA approach?
>
> Thanks in advance!
>
> Amir
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