rotation of center of mass after CP2K MD simulation.

Ghazaleh Zm gazel... at gmail.com
Fri Dec 11 11:05:10 CET 2015


Hi
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 
irregularly.

(I use a Nose Thermostate and I need to get IR spectra from my simulation).

Can anyone help me?

Ghazaleh

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