AMBER Archive (2002)

Subject: Re: remove COM velocity in Amber7

From: Peter VARNAI (Peter.Varnai_at_ibpc.fr)
Date: Thu Jun 20 2002 - 07:03:07 CDT

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.

Peter