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

From: Jerry W. Jenkins (
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 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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