Itamar, But if the charge weren't neutralized, the electrostatic energy would be infinite, since an infinite lattice of charged unit cells has infinite charge and hence infinite interaction energy. (So the trivial check, of course, is to see whether the energy is infinite if you run with a charged system. The answer is no).
David On 3/31/06, Itamar Kass <[EMAIL PROTECTED]> wrote: > Shalom Bob, > > First GROMACS does not nutrelize the charge it will run the system as is, you > have to nutrelzie it manually. > > I know this was discussed few weeks ago, please search the mailiong list. > > > good work, Itamar. > > > Quoting Bob Johnson <[EMAIL PROTECTED]>: > > > Hello everyone, > > I am using PME to handle electrostatics. What happens if I run a simulation > > with > > a non-zero net charge? Does GROMACS automatically provide some sort of > > background charge to neutralize the system? > > Thanks, > > Bob Johnson > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > > > > > =========================================== > | Itamar Kass > | The Alexander Silberman > | Institute of Life Sciences > | Department of Biological Chemistry > | The Hebrew University, Givat-Ram > | Jerusalem, 91904, Israel > | Tel: +972-(0)2-6585194 > | Fax: +972-(0)2-6584329 > | Email: [EMAIL PROTECTED] > | Net: http://www.ls.huji.ac.il/~membranelab/itamar/itamar_homepage.html > ============================================ > > ---------------------------------------------------------------- > This message was sent using IMP, the Internet Messaging Program. > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
