Re: AMBER: Message in .out file

From: David A. Case <>
Date: Tue, 17 May 2005 23:38:40 -0700

On Tue, May 17, 2005, Atilio Anzellotti wrote:
> I am running a dynamics with DNA in WATBOX216 and I found
> out that in some points of my .out file the message below
> can be seen:
> check COM velocity, temp: 0.003173 0.02(Removed)
> I am particularly worried about the "removed" part, is this
> normal?

Yes; sander will remove center-of-mass motion every nscm steps (1000 by
default). Set nscm=0 to turn this behavior off, but what you see above is
quite normal. It says that the temperature corresponding to COM motion
is 0.02 K, which is really very small.


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Received on Wed May 18 2005 - 07:53:00 PDT
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