[CP2K-user] [CP2K:16576] Re: half-harmonic potential for constraint

Marcella Iannuzzi marci.akira at gmail.com
Thu Feb 10 08:55:31 UTC 2022

Dear Emma, 

The restraint on the distance is not going to help you in this case.
I see a few other possibilities: 
You could use a mix force-environment, where you  define a proper potential 
(non bonded type) for the parameter you want to control.
You use the restraint on a coordination number, rather than on a distance.
You activate a sort of fake-metadynamics run, where you apply no 
metadynamics potential, but a wall potential on the distance CV. 


On Wednesday, February 9, 2022 at 12:33:36 PM UTC+1 
emma.r... at studenti.unipd.it wrote:

> Dear CP2K community,
> I am running a molecular dynamics simulation for a system containing an 
> ion and triphosphate.
> I need to avoid the center of mass of triphosphate to go further than 6.5 
> A away from the ion, but I need to sample lower intermolecular distances. 
> I would apply an half-harmonic potential centered around 6 A and growing 
> for larger distances. Unfortunately, I have found only harmonic potentials 
> for constraining collective variables ( 
> https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html
> )
> , which would prevent sampling of distances lower than 6 A.
> I would be very grateful if you could suggest me any solutions for my 
> problem.
> Thank you in advance.
> Best regards,
> Emma Rossi

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