From: Janne Hirvi <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
Subject: [gmx-users] COM motion removal Date: Tue, 4 Jul 2006 16:45:09
+0300
Hello gmx-users!
I have one question about the center of mass motion removal. If I use for
example 'nstcomm = 100' do I remove the net momemtum by rescaling the
velocities (or by some other method?) after every 100 time steps and the
center
of mass can still move during other time steps but I reset the development
of
net momentum for a while?
You can't rescale.
You just step the COM velocity to zero every 100 steps.
The other the COM can develop moment.
So you do not reset the development, you reset the momentum.
Otherwise the COM would always have momentum.
The question is if we need the option nstcomm.
We should time if it has any significant impact on the performance,
if not we should always use nstcomm=1.
Anyhow, set it to 1 you will not notice the difference in performance.
Berk.
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