Dear gromacs user, I was wondering if something has been already implemented in gromacs to make possible the potential of mean force (PMF) decomposition into the van der waals and electrostatic energies?
Would you please also let me know if the desolvation energy originated from protein-water or in my case solid surface-water interaction, will be taken into account automatically when one calculates the PMF in aqueous solution in gromacs? Thanks. Cheers, Salman Zarrini -- 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.
