[gmx-users] CMAP request
bjelkmar at cbr.su.se
Tue Oct 20 17:35:57 CEST 2009
> 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,
Tel: +46-8-16 2746
Fax: +46-8-15 3679
E-mail: bjelkmar at cbr.su.se
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