AMBER: Box dimensions

From: Steve Seibold <>
Date: Fri, 16 Feb 2007 10:13:45 -0500

Hello Amber

I have a question about the periodic box dimensions. When I initially
run my protein in a water box, I run at constant pressure and then after
I get to a density of 1g/l I run at constant volume. My question
involves the "shrinkage" in the box dimensions during my constant
pressure run. My box size went from 64 x 64 x 84 to 59 x 59 x 78.
Someone made a comment to me about how this size of change is not
usually expected. What is the effect on my production MD run due to this


Thanks Steve


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Received on Sun Feb 18 2007 - 06:07:32 PST
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