[CP2K-user] [CP2K:16571] half-harmonic potential for constraint

Emma Rossi emma.rossi.1 at studenti.unipd.it
Wed Feb 9 11:33:36 UTC 2022

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 ( 
, which would prevent sampling of distances lower than 6 A.

I would be very grateful if you could suggest me any solutions for my 
Thank you in advance.

Best regards,
Emma Rossi

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