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

[Thomas Kühne]

Dear Pierre, 

to the best of my knowledge AMOEBA and multipolar FF’s aren’t implemented. 
However, in the subsections NONBONDED, BOND, BEND etc. within 
MM/FORCEFIELD there are quite a lot of potential forms that can be defined 
beyond the FFs you have mentioned. 

Greetings, 
Thomas

> Am 09.06.2020 um 14:41 schrieb Pierre-André Cazade <pierre.a... at gmail.com>:
> 
> 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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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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