[gmx-users] edi files

Bert de Groot bgroot at gwdg.de
Thu Apr 11 10:24:43 CEST 2002

Phil Biggin wrote:
> Hi,
> Has anyone generated or know how to generate  a .edi file?  The
>  manual refers to WEDSAM from What-If but there is no such option
> in What-If (at least in the most recent release).


no this never made it into a release version of whatif. I have attached
the wedsam program, that can be run independently of whatif, based on the
wedeig output:

wedsam < wedsam.inp

This will create a .edi file.
The attached tar file also contains a sample input file and a README.

I understood that the DiNola group in Rome also has a working tool to
generate .edi files based on g_covar output. Maybe someone (Danilo?) can
comment on this?

good luck, and please send any wedsam related questions directly to me
to reduce traffic on this list.


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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