Hi Stefan, > Message: 2 > Date: Mon, 11 Jan 2010 19:48:53 -0200 > From: Stefan Hoorman <[email protected]> > Subject: [gmx-users] charmm, cmap and gromacs 4.1 > To: [email protected] > Message-ID: > <[email protected]> > 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. Regards, Par Bjelkmar <><><><><><><><><><><><><><><><><><> Pär Bjelkmar, PhD student Stockholm Center for Biomembrane Research, Stockholm Bioinformatics Center, Department of Biochemistry and Biophysics, Stockholm University Tel: +46-8-16 2746 Fax: +46-8-15 3679 E-mail: [email protected] Home: http://www.dbb.su.se/User:Bjelkmar <><><><><><><><><><><><><><><><><><>
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