[CP2K-user] FIST Module: print contributions to total energy?
Nicholas Winner
nwi... at berkeley.edu
Sun Jan 31 02:03:33 UTC 2021
Hello all,
I'm running a MM calculation using FIST with a pair potential comprised of
non-bonded terms and electrostatics including damped dipoles solved self
consistently.
I'd like to see the contribution from each part of the interaction
potential separately, i.e. how much comes from the pair potential, how much
from normal electrostatics, how much from polarization, but cannot find a
way to do this. Does anyone know how I can do this?
Thanks,
Nick
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