More precisely, the van der Waals energy depends on whether you turn off the charges at the same time or after. It's a path-dependent quantity, not a state function.
On Wed, Sep 20, 2017 at 12:33 PM, David van der Spoel <sp...@xray.bmc.uu.se> wrote: > 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. > http://www.icm.uu.se > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.