[CP2K-user] [CP2K:16992] Why does mc_molecule_rotation only work for water.
'John' via cp2k
cp2k at googlegroups.com
Mon May 16 22:25:06 UTC 2022
To whom it may concern,
I was reviewing the code in the subroutine mc_molecule_rotation and I
noticed the comment "only works for water at the moment". Does this mean
that the orientational sampling in the MC code is not valid for other
molecules?
John Low
Argonne National Laboratory
Argonne, IL
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