[CP2K-user] [CP2K:13492] Classical Forcefield

[Pierre Cazade]

Dear Juerg,

Thank you for your answer. Another question, is it possible to have part 
of the ff provided by a file, let's say a charmm psf file, and the rest 
in CP2K input file?

Regards,
Pierre

On 09/06/2020 14:25, hut... at chem.uzh.ch wrote:
> 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
> ---------------------------------------------------------------
>
> -----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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-- 
Dr Pierre Cazade, PhD
AD3-023, Bernal Institute,
University of Limerick,
Plassey Park Road,
Castletroy, co. Limerick,
Ireland