AMBER: Flag for removal of translational and rotational center-of-mass (COM) motion

From: Rajesh Murarka <raj_km97.yahoo.com>
Date: Wed, 8 Nov 2006 07:59:36 -0800 (PST)

Dear AMBER users,
 
 I have a quick question pertaining to the flag (NSCM) for the removal of translational and rotational center-of-mass (COM) motion. I'm doing the Langevin dynamics simulations (with GB/SA) of a peptide.
 
 As for this case NTB =0, the default value of NSCM=1000. However, to my knowledge, for the Langevin dynamics simulations, the translational COM should not remain constant and the rotational COM should fluctuate about zero. And I'm not sure what value should I use for NSCM?
 Could someone please help me out?
 
 Thanks a lot in advance,
 Rajesh
 
 
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Received on Sun Nov 12 2006 - 06:07:09 PST
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