[gmx-users] CPMD- QM MM simulation

[Christian Seifert]

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" <chihying2008 at gmail.com>
> > Subject: [gmx-users] CPMD- QM MM simulation
> > To: gmx-users at gromacs.org
> > Message-ID:
> > 	<5777f3840809051548m5a2ffc75j107ec7a06efc913e at mail.gmail.com>
> > 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: cseifert at bph.rub.de
Web: http://www.bph.rub.de