Re: PBC box problems

From: Michael Ford <>
Date: Tue 20 Mar 2001 13:10:17 -0500

I suppose for the good of the e-mail archive I should post the solution
to my problem as well as thanking Dr. Case and Dr. Ross for their
invaluable input.

I was having problems with a water box surrounding a protein-ligand
Using const P and anisotropic position scaling, the box and protein
would scale in one dimension, disrupting the correct geometry. (During
simulated annealing)

I used isotropic position scaling, and the problem was fixed. I think
there is a fundamental problem with constant pressure dynamics and
anisotropic position scaling!!

Mike Ford

Michael G. Ford
Complex Carbohydrate Research Center
Department of Biochemistry and Molecular Biology
University of Georgia
Phone: 706-542-6286
FAX: 706-542-4412
Received on Tue Mar 20 2001 - 10:10:17 PST
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