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