From: Jerry W. Jenkins (jwj_at_cfdrc.com)
Date: Fri Mar 26 2004 - 10:42:22 CST
I would like to do the following in the same configuration file:
(1) Heat a system up to 300K with some atoms fixed.
(2) Relax the atomic constraints.
(3) Run NPT dynamics.
Is this possible, or will I have to use separate configuration files?
Thank you for your help,
-- Jerry W. Jenkins, Ph.D. Senior Engineer Biomedical Technology Group CFD Research Corporation 215 Wynn Drive, Suite 501 Huntsville, AL 35805
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