Re: AMBER: Restrain of dihedral angle!

From: Luis Gracia <luis.gracia.mssm.edu>
Date: Fri, 01 Aug 2003 12:14:21 -0400

Hi!

I had kind of the same problem and ended up running a different amber
job for each dihedral angle. I made a perl script for handling this,
which I can post to the list if you want it.
Another issue, I didn't minimize the structures with amber, but just did
a single point energy calculation for each value of the dihedral. But a
simple modification of the script could acount for the two steps run.

Best, Luis

-- 
Luis Gracia, PhD
Department of Physiology & Biophysics, room 21-280
Mt Sinai School of Medicine
One Gustave L. Levy Place
New York NY 10029
Tel: (212) 241-0858
Fax: (212) 860-3369
luis.gracia.mssm.edu
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Received on Fri Aug 01 2003 - 17:53:01 PDT