Pulling molecule out of surface

TZU-JEN LIN tzujen... at gmail.com
Tue Oct 20 06:27:29 CEST 2015


Dear all CP2K users

I attempt to do a calculation for pulling phosphate or carbonate out of 
mineral surfaces by metadynamics.
I checked the manual of CP2K, it looks like there is no problem for pulling 
an ion out of a defined plane, 
because the collective variable is just the distance between the ion and 
defined plane.
My question is that is it possible to define center of mass of a molecule 
as a collective variable ? 
Or I just can only pull phosphorus atom or carbon atoms of phosphate and 
carbonate respectively out of surface ?

BEST,
Tzu-Jen Lin
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