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

[Emma Rossi]

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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