[gmx-users] COM motion removal problem
lindahl at stanford.edu
Wed Oct 16 08:41:55 CEST 2002
Christoph Freudenberger wrote:
> Erik Lindahl wrote:
>> Any special reason why you don't remove it every step? I would at
>> least try that and seem if that's the problem.
> I'm also not quite sure how to handle this. The manual is not really
> unmistakable about this:
> | nstcomm: (1) [steps]
> | frequency for center of mass motion removal>/dd> motion removal
> | (should only be used for vacuum simulations)
> How is that meant?
It means that we remove the center-of-mass motion every "nstcomm" steps.
So, if you set it to 10000 you could get quite a buildup of kinetic
energy during the first 9999 steps, and then it is reset back.
In most cases I'd recommend to remove it every step, i.e. setting
nstcomm to 1.
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