[gmx-users] CMAP request

Pär Bjelkmar bjelkmar at cbr.su.se
Tue Oct 20 17:35:57 CEST 2009

Hi Supid,

> We are trying to convert CHARMM force field for MTSSL (a small
> molecule which is used as EPR label) into gromacs
> format. But in CHARMM they have CMAP. I checked the gromacs mailing
> archive and found that there is a gromacs
> CVS where CMAP implementation is done.

Yes, the code is in the git master branch and is officially released  
as of version 4.1. You'd need a rtp entry of MTSSL for this to work  
with CMAP terms defined as for the amino acids (you can get the  
CHARMM27 ff files supporting CMAP from me if you send me an e-mail).  
Don't know if the CHARMM community has generalized the use of the CMAP  
term for something else than a peptide though. I mean CMAP is a  
correlation term between protein backbone phi and psi angles and MTSSL  
doesn't seem to be a peptide, right?

>     It will be very helpful for us if we get a copy of the code.


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: bjelkmar at cbr.su.se	
Home: http://www.dbb.su.se/User:Bjelkmar		

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