Re: amber-developers: Langevin dynamics and COM motion

From: David Case <>
Date: Wed, 27 Apr 2005 21:04:57 -0700

On Wed, Apr 27, 2005, Wu, Xiongwu (NIH/NHLBI) wrote:
> >
> 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.

This sounds like a pretty good solution to me -- are you willing to write
the code and try it?

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