[CP2K-user] Fixing two fragments in cp2k

Marcella Iannuzzi marci... at gmail.com
Tue Mar 9 08:57:48 UTC 2021

Hi ...

You can run a MD by progressively and slowly reducing the temperature (e.g. 
ANNEALING 0.9999...) and setting collective constraints by defining the 
corresponding collective variables. 
Another possibility is to run a GEO_OPT with restraints, also defined via 
the collective variables, and very tight force constant.
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / MOTION 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / CONSTRAINT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT.html> / 


On Tuesday, March 9, 2021 at 9:35:47 AM UTC+1 jona... at gmail.com wrote:

> Hi, I am quite new in ab initio calculations. 
> I have the position of a Pd surface with an ethanol molecule. I want to do 
> a geometry optimization keeping the whole surface fixed (problem solved) 
> and also the internal geometry of the ethanol molecule (C-H distances, C-O 
> distances and so on). The only degrees not fixed sould be the 
> rototranslational of the ethanol. Do you have any suggestion?
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