NSCM setting to remove center of mass motion

From: Michael G Cooney <chemgc_at_panther.Gsu.EDU>
Date: Thu 25 Oct 2001 12:52:09 -0400 (EDT)

Dear AMBER users,

I am interested in setting NSCM to periodically remove center of mass
motion to avoid a flying ice cube in a long MD simulation of a DNA-drug
complex in water, but according to the AMBER 5.0 manual this flag is
ignored in periodic simulations. Is there an alternative variable to set
to accomplish this? Also, will NSCM work with particle-mesh Ewald?
Also I am aware that NTT can be set to < 0 to reassign instead of
rescaling velocities, but have never seen an example of this (explicit) in
the literature.

Thanks for your help,

Michael G. Cooney
Postdoctoral Associate
Dept. of Chemistry
Georgia State University
Atlanta, GA 30303
Received on Thu Oct 25 2001 - 09:52:09 PDT
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