[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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