[gmx-users] Does anyone know how to get the file charmm_gromacs.tar.gz?

Pär Bjelkmar bjelkmar at cbr.su.se
Tue Aug 24 10:24:33 CEST 2010


The script I've used for the CHARMM port might be of use to you, e-mail me offlist if interested. It's not the greatest piece of code (in pyhon) and it is written to parse version c32b1. My experience is that the force field structure alters quite a bit between CHARMM releases. So writing a script for general porting of CHARMM ff to GMX is probably quite a task.

Pär Bjelkmar

> Message: 3
> Date: Mon, 23 Aug 2010 14:51:30 -0400
> From: fang yuan <fangyuan3623 at gmail.com>
> Subject: Re: [gmx-users] Does anyone know how to get the file
> 	charmm_gromacs.tar.gz?
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID:
> 	<AANLkTik=Utv9kMEpJApGhrWOAvy6QQRWCOTdAwUaSmfp at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> Hi, I have the same problem, I need to implement the general CHARMM
> forcefield in gromacs, so I need to know how to convert the rtf files into
> rtp files in gromacs

Pär Bjelkmar, Ph.D. student		

Stockholm Center for Biomembrane Research (CBR),
Stockholm Bioinformatics Center (SBC),
Department of Biochemistry and Biophysics (DBB),
Stockholm University

Tel: 	+46-8-16 2746			
Fax: +46-8-15 3679			
E-mail: bjelkmar at cbr.su.se	
Home: http://www.dbb.su.se/User:Bjelkmar		

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