[gmx-users] Re: help!

[Bert de Groot]

> Rongjian Sa wrote:
> 
> Dear Dr. Bert:
> 
> I want to use Gromacs tool to analysis my CPMD TRAJECTORY files. I can transfer the trajectory file into xmol format. So I wander if Gromacs can do such job that analysis xmol format trajectory file.
> 
> Thank your!
> Sincerely yours,
> Rongjian Sa
 
Dear Rongjian,

I've forwarded your message to the gromacs users mailing list. I don't
know how to convert xmol files, but maybe some other gromacs users do.
Please check on the gmx-users list later (or subscribe first on 
www.gromacs.org) to see if somebody answered.


BTW can't CPMD write out pdb files? when concatenated (and with proper
MODEL/ENDMDL tags), all gromacs tools can read (NMR)-pdb files as 
trajectories.

--

Bert

____________________________________________________________________________
Dr. Bert de Groot

Max Planck Institute for Biophysical Chemistry
Theoretical molecular biophysics group
Am Fassberg 11 
37077 Goettingen, Germany

tel: +49-551-2011306, fax: +49-551-2011089

email: bgroot at gwdg.de
http://www.mpibpc.gwdg.de/abteilungen/071/bgroot
____________________________________________________________________________