[gmx-users] COM motion removal problem
Nguyen Hoang Phuong
phuong at theochem.uni-frankfurt.de
Wed Oct 16 09:33:32 CEST 2002
On Wed, 16 Oct 2002, Erik Lindahl wrote:
> 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
> way now).
> 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.
Should we remove the overall rotation of the system after simulations
(not at every step) by using least-squares fit?
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