[CP2K-user] Fixing two fragments in cp2k

[Jonathan Campeggio]

Thank you, Marcella! Have a nice day =D

Il giorno martedì 9 marzo 2021 alle 09:57:48 UTC+1 Marcella Iannuzzi ha 
scritto:

> 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> / 
> COLLECTIVE 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE.html>
>  / RESTRAINT 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html>
>
> Regards
> Marcella
>
>
> 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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