[gmx-users] make_edi and ED sampling updates

Bert de Groot bgroot at gwdg.de
Wed Apr 2 13:56:01 CEST 2003

Hi all,

We uploaded a tool (make_edi) to generate ED sampling input (.edi) 
files based on g_covar (or g_nmeig) output to the contributions 
section of the gromacs web site. (Previously, .edi files could only 
be generated based on the programs in the ESSDYN menu of the WHAT IF 
software). Additionally, the ED sampling module of mdrun (most notably
edsam.c in  mdlib) has been extended to run in parallel (in the most 
common cases at least). See the README in the tar file for additional info.

We kindly ask the developers to include this patch into the next distribution
of gromacs.

Please direct any questions/suggestions/comments directly to either of us.



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

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