Hi Christian, Thanks for your idea. I'll start writing up a short manual to make it available in the QMMM website in the near future. Meanwhile, it will be great if you and other users can contribute to this manual by writing up small pieces mentioning the difficulties you faced and how you resolved; particular suggestions for any problem with simulations, any particular feature of this code that you would like to highlight/caution to the users, etc. Your contributions will make the manual effective and valuable.
cheers, pb. On 9/8/08, Christian Seifert <[EMAIL PROTECTED]> wrote: > > 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 >
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