Hi, One can vary PME parameters for electrostatics at approximately constant accuracy by scaling the Fourier grid spacing and short-range cutoff by the same factor. (This is what mdrun does during PME tuning.) So you can use rcoulomb = 1.0 and spacing scaled accordingly.
In GROMACS 2016, the Verlet scheme will likely support specifying such setups directly. Mark On Tue, Feb 2, 2016 at 3:19 PM Dries Van Rompaey <dries.vanromp...@gmail.com> wrote: > Hi gmx-users, > > I have a question regarding the correct treatment of cut-offs for > amber99sb-ildn in relative free binding energy calculations, using the > verlet scheme. Many articles seem to use a 1.2 nm cutoff for coulomb > interactions and a vdw interaction switched off between 0.9 and 1 nm (for > instance: DOI: 10.1039/c5sc02678d). However, this setup is only possible > with the now deprecated group scheme. > > I haven't been able to find any papers using amber99sb-ildn for relative > free energy calculations with a setup suitable for verlet scheme. Does > anyone have experience with such a setup for relative free binding energy > calculations? > > Thanks in advance, > > Dries > -- > 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.