[CP2K-user] [CP2K:13490] Classical Forcefield

[hut... at chem.uzh.ch]

Hi

besides simple pair potentials (with very general form of non-bonded terms),
there are FF of the form

EAM  embedded atom model
COS  charge on spring (polarizable model)
Multipole models (up to quadrupoles)

plus some other custom made FF.

regards

Juerg

--------------------------------------------------------------
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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Pierre-André Cazade" 
Sent by: cp... at googlegroups.com
Date: 06/09/2020 02:41PM
Subject: [CP2K:13490] Classical Forcefield

Dear CP2K users,

I would like to know which types of classical forcefields CP2K is capable of handling. I am well aware of the types of input formats CP2K can read (Amber, Charmm, Gromos) but I am more interested in the nature of the forcefield. Aside from Amber, Charmm and Gromos forcefields, can CP2K use AMOEBA? Can it use a multipolar model? What are the limits in terms of potential forms? etc

Regards,
Pierre   
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