search

crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
182 stars 42 forks source link

Unites of "kpush" and "alp" parameters #218

Closed moabe84 closed 10 months ago

moabe84 commented 10 months ago

Hi Philipp, I'd like to know the unites of the "kpush" and "alp" parameters in the $metadyn block. Are they mHartree (kpush) and Bohr^-1 (alp)? Many thanks.

Mostafa

pprcht commented 10 months ago

k is in Hartree, but depending on the printout you are referring to it might be given per atom (hence the seemingly small number). Think about it as: larger systems need overall more energy to change conformation

alpha is in Bohr -2 since the RMSD as collective variable is squared in the metadynamics potential.

moabe84 commented 10 months ago

Thanks. It's very helpful.