[gmx-users] charmm, cmap and gromacs 4.1
bjelkmar at cbr.su.se
Tue Jan 12 13:14:25 CET 2010
> Message: 2
> Date: Mon, 11 Jan 2010 19:48:53 -0200
> From: Stefan Hoorman <stefhoor at gmail.com>
> Subject: [gmx-users] charmm, cmap and gromacs 4.1
> To: gmx-users at gromacs.org
> <3078c1dd1001111348m6fb3d96epcc9202869d7b3ea0 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> I wanted to use charmm forcefield on gromacs (am using 4.07) but when I try
> using this forcefield gromacs tells me that there is a problem with CMAP. I
> read that gromacs 4.1 is coming with charmm forcefield as well. If that is
> true, when is gromacs 4.1 coming and how can I use charmm FF with gromacs
> for now?
The code supporting CHARMM is in git master (see http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial) and will, as you say, be included in version 4.1. Download CHARMM force filed files v1.1 from http://www.dbb.su.se/user:bjelkmar/ffcharmm. They will, of course, also be included with 4.1.
Actually, I got the notification yesterday that a paper describing this implementation will be published in JCTC.
> Would it be better to wait for gromacs 4.1?
There might be some minor changes until 4.1 but the current (CHARMM-) code (in git master) is tested and is working well. Once version 4.1 is released I would recommend you to update to that version.
Pär Bjelkmar, PhD student
Stockholm Center for Biomembrane Research,
Stockholm Bioinformatics Center,
Department of Biochemistry and Biophysics,
Tel: +46-8-16 2746
Fax: +46-8-15 3679
E-mail: bjelkmar at cbr.su.se
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