[gmx-users] COM motion removal problem
lindahl at stanford.edu
Wed Oct 16 09:16:10 CEST 2002
Christoph Freudenberger wrote:
> I already guessed so, because if you don't set any comm-parameters
> grompp will automaticaly set comm_mode=linear and nstcomm=1.
> but why than the "should only be used for vacuum simulations"-remark?
That's the "angular" option to comm_mode (which used to be set by
providing a negative number to nstcomm, but comm_mode is the preferred
When you simulate in vacuum you can get a rotation buildup in the system
in the same way you get a linear velocity buildup with a periodic box,
and this resets the overall rotation of the system.
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