Hi, Historically that was how things were done. Nobody thinks it is a good idea any more. Use the Verlet scheme plus the recommendations for CHARMM forcefields in GROMACS and you'll be fine - charge groups are removed perforce.
Mark On Fri, 19 May 2017 18:44 Dawid das <add...@googlemail.com> wrote: > Dear Gromacs Users, > > I am a bit confused whether I shouldn't use charge > group-based cut-off for electrostatics when using CHARMM22. > If I shouldn't use it, what is the purpose of specification of charge > groups in > original CHARMM files? > > Best wishes, > Dawid > -- > 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.
