[CP2K-user] [CP2K:11322] polarizable embedding QM/MM in CP2K?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Feb 22 07:41:35 UTC 2019


QM/MM with polarizable FF is not implemented (except for 
metal image charges).


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Xiuyun" 
Sent by: cp... at googlegroups.com
Date: 02/21/2019 11:05PM
Subject: [CP2K:11322] polarizable embedding QM/MM in CP2K?

Dear community

I am wondering if anyone knows whether there is any way to do polarizable embedding QM/MM in CP2K? I have tried a setup with normal QM/MM where in the MM section I used AMBER02 polarizable force field. But this setting only did a polarizable MM calculation in MM region only (rather than self-consistently iterating QM with MM-pol), which is not what I want.

Kind regards,
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