RE: amber-developers: Langevin dynamics and COM motion

From: Wu, Xiongwu \(NIH/NHLBI\) <"Wu,>
Date: Wed, 27 Apr 2005 07:21:21 -0700

> Question: does the system actually "fly away" with nscm=0 and
> long Langevin
> dynamic runs? If not, we should probably not require nscm=0
> when Langevin
> is selected.

Yes, when nscm=0 or nscm is large, the system will fly away after a long
run. Could the system be centered after nscm steps in Langevin dynamcs
instead of stopping COM motion? In this way the velocities and friction
forces will be continuous and the system will remain near the origin.

Thank you for explaining the temperature calculation.

Received on Wed Apr 05 2006 - 23:49:57 PDT
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