[gmx-users] Free energy calculations
mark.j.abraham at gmail.com
Fri Mar 3 08:21:18 CET 2017
There's a very large literature on binding free energy calculations, and
most of the methods can be implemented in GROMACS.
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
> 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!
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