[gmx-users] edi files

[Bert de Groot]

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).
> 

Hi,

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.


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
____________________________________________________________________________
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