The status of charmm with cmap is that it is implemented and present
if one does git pull. The force field files of the distribution is
outdated and should not be used. Instead interested users should
contact me for the latest ones (different from the ones available from
"my" webpage, http://www.dbb.su.se/User:Bjelkmar/ffcharmm). We have
tested the code and are pretty convinced that the major parts for
proteins are correct (0-step energies are correct compared to charmm
in charmm). However, we're still working with it and testing termini,
virtual sites, implicit solvent, etc. Our aim is to release it with
gromacs 4.1 (although I have broken such "promises" before on this
mailing list...).
Mark A: Actually I'm following the list but your suspicion is a valid
one regarding the number of posts I have made... :D
Regards,
Pär Bjelkmar
7 aug 2009 kl. 17.39 skrev gmx-users-requ...@gromacs.org:
Hi all,
I know this has been up on the list before, but I haven't been able to
get some definite answer - What's the current status of the
implementation of CHARMM-type CMAPs? I note that people (especially P.
Bjelkmar as it seems) have done a great job implementing the other
peculiarities of the CHARMM force fields, but it's still that final
piece missing. There are several references to CMAP in the source
code,
but I guess it's not fully implemented yet. I just wonder if it will
be
ready anytime soon?
I would be glad to help anyway I can, at least by doing some testing.
Best regards,
Jakob Wohlert
<><><><><><><><><><><><><><><><><><>
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: bjelk...@cbr.su.se
Home: http://www.dbb.su.se/User:Bjelkmar
<><><><><><><><><><><><><><><><><><>
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