hello you may use mm/pbsa compiled with gromacs to calculate free energy all the best
On Jan 7, 2017 1:27 PM, "tasneem kausar" <tasneemkausa...@gmail.com> wrote: > Dear gromacs users > > It is first time I am trying to perform free energy calculation of protein > and drug complex. I am following Justin' s tutorial of mehtane in water. > That calculation are performed on a neutral system. If the ligand molecule > has charge what are the provisions that could be taken into account. > I have performed my MD simulation using force field gromos54a7. And Now I > am trying to go onward using free energy calculations. Since the free > energy calculations are performed on ambed99ldn, opls and charmm force > fields (as I know from the articles). Is it okay to use gromos54a7 ff for > free energy calculations. > > Kindly tell me > > Thanks in Advance > -- > 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.
