Hi, For pure water (no ions, no external electric field), reaction field does fine even with a short cut-off, e.g. 0.9 nm (use reaction-field-zero if you need good energy conservation). In case you have long-range fields, use no-cutoff at all (all cut-off to 0 in the mdp file) when you system is not too big. You can also embed your system in a large box, something like 3 times larger in all dimensions than your original system and use PME.
Berk > From: vvcha...@gmail.com > Date: Sun, 26 Sep 2010 13:03:31 -0400 > To: gmx-users@gromacs.org > Subject: [gmx-users] electrostatics with non-periodic system > > Hi all, > > Could anybody please suggest "a good method" for electrostatics for > non-periodic system simulation -> PBC=no ? Let's say it is pure water > system. > > -- > Dr. Vitaly V. Chaban > Department of Chemistry > University of Rochester > Rochester, NY 14627-0216 > United States of America > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
