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
