[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
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.
More information about the gromacs.org_gmx-users