Hi everyone, I've run several simulations with a set of 6 ligands and an enzyme (30 ns) in water. I want to employ a method to calculate binding free energy of the ligands but I'm aware that MMPBSA is not compatible with version 2016.3. The forcefield I've used is charmm36-nov2018.ff.
I know I have options like PMF, BAR, FEP and LIE. However, I cannot be sure which one to use. From the manual (or other materials) readings I've made so far, they all seem to make sense. Any help would be appreciated. Thanks, Lalehan -- 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.
