[gmx-users] Re: Current status of CMAP

Pär Bjelkmar bjelkmar at cbr.su.se
Mon Aug 10 13:31:53 CEST 2009

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outdated and should not be used.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

Pär Bjelkmar

7 aug 2009 kl. 17.39 skrev gmx-users-request at 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: bjelkmar at cbr.su.se	
Home: http://www.dbb.su.se/User:Bjelkmar		

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