rotation of center of mass after CP2K MD simulation.
gazel... at gmail.com
Fri Dec 11 11:05:10 CET 2015
I have a small molecule and I performed 10ps MD simulation using CP2K, but
I see the rotation of the center of mass during the trajectory. I also had
the problem of translation of the center of mass which was fixed after
using the keyword COMVEL_TOL.
I used the following keyword in MD section:
COMVEL_TOL 1e-8 % worked properly
ANGVEL_ZERO T %worked! No angular velocity at the begining
ANGVEL_TOL 1e-8 (and 1e-12) %Did not work and the molecule rotates
(I use a Nose Thermostate and I need to get IR spectra from my simulation).
Can anyone help me?
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