[AMBER] old prmtop and prmtop 7

From: Qian Wang <qwang.mail.uh.edu>
Date: Thu, 14 Jul 2011 14:27:53 -0500

Hi,

I am using amber10 to run MD. I built both old prmtop (using amber 6)and prmtop 7 for my system. For energy minimization, both old prmtop and prmtop give you very similar result. However, if I run MD for 100,000 steps (using the same random number seed), the distribution of potential energy shifts several kcal/mol. Is there any reason for this? Thanks very much.

Sincerely,
Qian


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Received on Thu Jul 14 2011 - 12:30:02 PDT
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