Hi, Look at your topology and consider where the charges go wrong. Probably your termini selections are inappropriate.
Mark On Sat, Jun 11, 2016 at 7:11 PM Alexander Alexander < alexanderwie...@gmail.com> wrote: > Dear gromacs user, > > I am expecting to get a uncharged GRO file of the Glutamic acid by invoking > below command, and selecting the protonated version of it, but I do not > know why I get unexpected total charge of "-0.110 e" at the end when I use > the OPLS-AA force field while the other FF's result to the expected > uncharged one? > > ~> gmx pdb2gmx -f glu.pdb -o glu.gro -water tip3p -ignh -ter -glu > > OPLS-AA > > Protonated (charge 0) (GLUH) > > Total charge -0.110 e > > Any comment, please? > > Regards, > Alex > -- > 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.
