Hi, This problem has been discussed for decades in the literature. There are approaches such as PME and reaction field to deal with the long-range electrostatics.
Ran. Dechang Li wrote: > Dear all, > > When we do a MD simulation, we always set a cutoff > of non-bonded interactions, e.g. r=1.2 nm. When the > simulation finished, we can use the command > g_energy -f ener.edr -s ... to abtain the non-boned > energy of the system. My question is whether the non-bonded > energy values dependent on the non-bonded cutoff? If YES, > there may be no problem of the vdw interaction (LJ-SR), > because the vdw interaction vanish in a short distance. But > how about the electrostatic term with the distance dependence > of 1/r^2 ? > > > > Best regards, > > > > ========================================= > Dechang Li, Ph.D Candidate > Department of Engineering Mechanics > Tsinghua University > Beijing 100084 > P.R. China > > Tel: +86-10-62773574(O) > Email: lidc02 at mails.tsinghua.edu.cn > ========================================= > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php > > -- ------------------------------------------------------ Ran Friedman Postdoctoral Fellow Computational Structural Biology Group (A. Caflisch) Department of Biochemistry University of Zurich Winterthurerstrasse 190 CH-8057 Zurich, Switzerland Tel. +41-44-6355593 Email: r.fried...@bioc.unizh.ch Skype: ran.friedman ------------------------------------------------------ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php