Hi. Anyway, it would be nice to have a structured manual for the GMX/CPMD interface. The website http://www.tougaloo.edu/research/qmmm has just a few basic information and further information in this mailing list under http://www.gromacs.org/pipermail/gmx-users/2006-June/022329.html are not that easy to understand.
A small guide on how to input new ions into the source code for users how normally do not deal with source code so much for ex. would be nice in such a manual. Or a picture of the "MMlayer_radii and qmmmcoul_cutoff" with some explanations... It takes a long time to find these things out by try and error and reading the source code. Christian. On Mon, 2008-09-08 at 09:29 +0200, Gerrit Groenhof wrote: > Message: 1 > > Date: Fri, 5 Sep 2008 15:48:12 -0700 > > From: "Chih-Ying Lin" <[EMAIL PROTECTED]> > > Subject: [gmx-users] CPMD- QM MM simulation > > To: gmx-users@gromacs.org > > Message-ID: > > <[EMAIL PROTECTED]> > > Content-Type: text/plain; charset="iso-8859-1" > > > > Hi > > I read some papers, which the authors use CPMD - QM MM simulation > > to reparametrize the force field parameters. > > > > But, they did not say the details. > > Could anyone explain this more here? > > > Why don't you contact the authors? > > Gerrit -- M. Sc. Christian Seifert Department of Biophysics University of Bochum ND 04/67 44780 Bochum Germany Tel: +49 (0)234 32 28363 Fax: +49 (0)234 32 14626 E-Mail: [EMAIL PROTECTED] Web: http://www.bph.rub.de _______________________________________________ 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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
