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 [email protected] > 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 [email protected] 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
