[gmx-users] Energy decomposition from FEP

David van der Spoel spoel at xray.bmc.uu.se
Wed Sep 20 20:33:45 CEST 2017

On 20/09/17 19:51, Nikhil Maroli wrote:
> Dear all,
> How to compute van der waals and electrostatic contribution to free energy
> from fep simulation. I have used slow growth procedure using the
> appropriate mdp files and followed fep tutorial.
> Thanks in advance.
This is physically meaningless. You want to decompose into enthalpy and 
entropy instead.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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