[CP2K-user] [CP2K:13498] Classical Forcefield

[Thomas Kühne]

Dear Pierre, 

I don’t know for sure, but I doubt this is possible since Thole-based polarization model 
typically entails a screened Coulomb potential to dampen the intra-molecular interactions 
between the shells … 

Cheers, 
Thomas

> Am 09.06.2020 um 18:49 schrieb Pierre-André Cazade <pierre.a... at gmail.com>:
> 
> Dear Juerg,
> 
> As follow up questions:
> 
> To my knowledge, CP2K only uses a core-shell approach to model polarisability. It does not use Thole method at all. Am I correct?
> 
> if so, is there a systematic way to adapt parameters from a Thole model (CHARMM polarisable, AMOEBA) to a core-shell model? Are there any plans to implement this feature (Thole polarisation method) in CP2K?
> 
> Thanks again for your help.
> 
> Best regards,
> Pierre 
> 
> On Tuesday, June 9, 2020 at 3:31:54 PM UTC+1, Pierre-André Cazade wrote:
> 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 <mailto: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 <mailto:hut... at chem.uzh.ch> 
> > Winterthurerstrasse 190 
> > CH-8057 Zürich, Switzerland 
> > --------------------------------------------------------------- 
> > 
> > -----cp... at googlegroups.com <mailto:cp... at googlegroups.com> wrote: ----- 
> > To: "cp2k" <cp... at googlegroups.com <mailto:cp... at googlegroups.com>> 
> > From: "Pierre-André Cazade" 
> > Sent by: cp... at googlegroups.com <mailto: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 
> 
> 
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