[gmx-users] CPMD- QM MM simulation
biswas.pk at gmail.com
Wed Sep 10 17:39:10 CEST 2008
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.
On 9/8/08, Christian Seifert <cseifert at bph.ruhr-uni-bochum.de> wrote:
> 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.
> 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
> 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
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