[gmx-users] Free energy calculation

Khadija Amine kh.amine1 at gmail.com
Mon Nov 28 14:03:25 CET 2016

Thank you Williams.

I should try the umbrella sampling tutorial?

My complex is simulated during 20ns. The starting files for free energy
computing should be the MD production files?

*Khadija AMINE*

*Computational Biology*
*Postdoctoral Research Associate*
*Carnegie Mellon University*

On Mon, Nov 28, 2016 at 12:56 PM, Khadija Amine <kh.amine1 at gmail.com> wrote:

> Dear Gromacs users,
> I have a system of protein-protein interaction.
> Is it possible to calculate the free energy of the complex?
> If it so, could you please give me an efficient tool to compute the free
> energy calculation.
> Any suggestion. Thank you
> *Khadija AMINE*
> *Computational Biology*
> *Postdoctoral Research Associate*
> *Carnegie Mellon University​*

More information about the gromacs.org_gmx-users mailing list