Re: remove COM velocity in Amber7

From: Peter VARNAI <>
Date: Thu 20 Jun 2002 14:03:07 +0200 (MET DST)

Dear Amber-group,

Thanks for the notes to David Case & Tom Cheatham.

It is clear that there is not need to remove COM in a
MD with positional restraints, this is just the default,
could be avoided by using ntr=1 with nscm=nstlim.

So the bottom line is that unrestrained dynamics using
temperature bath doesn't show significant COM velocity as
the removed value is always 0.000000 over nanoseconds.

Received on Thu Jun 20 2002 - 05:03:07 PDT
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