[CP2K-user] [CP2K:15701] PME Methods with Multipole Polarization

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jul 7 08:17:03 UTC 2021


multipole Ewald sums are only possible with the standard method.


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: "Jacob Tellez" 
Sent by: cp... at googlegroups.com
Date: 07/06/2021 05:42PM
Subject: [CP2K:15701] PME Methods with Multipole Polarization

Greetings all,

I have been setting up a classical MD simulation using the dipole polarization routines. It seems to me that I can only use the standard Ewald sum with the multipole polarization methods. Is this true, or is there some way to employ the PME or SPME summations in combination with the dipole routine. 

Thank you in advance. 

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