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