AMBER Archive (2003)

Subject: Re: AMBER: Restrain of dihedral angle!

From: Luis Gracia (luis.gracia_at_mssm.edu)
Date: Fri Aug 01 2003 - 11:14:21 CDT

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_at_mssm.edu

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