[CP2K-user] [CP2K:17001] Why does mc_molecule_rotation only work for water.

[Jürg Hutter]

Hi
as you can see in the header of the file, this code is almost 20 years old. The original version
was certainly written for the simulation of water. It may well be that the current version is
more general and the comment is a left over from older versions.
Unfortunately, I'm not aware of any active users of the MC code we could ask. However, there is
a 2008 paper by the Siepmann group on the VLC of methanol using CP2K ...

regards

Juerg Hutter

________________________________________
From: 'John' via cp2k <cp2k at googlegroups.com>
Sent: Tuesday, May 17, 2022 12:25 AM
To: cp2k
Subject: [CP2K:16992] Why does mc_molecule_rotation only work for water.

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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