How do I Heat, then Switch to NPT in the same *.config?

From: Jerry W. Jenkins (jwj_at_cfdrc.com)
Date: Fri Mar 26 2004 - 10:42:22 CST

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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 Jenkins

-- 
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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