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

[Pierre-André Cazade]

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 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 
> >    -- 
> >   You received this message because you are subscribed to the Google 
> Groups "cp2k" group. 
> >   To unsubscribe from this group and stop receiving emails from it, send 
> an email to cp... at googlegroups.com. 
> >   To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/b9f7720a-95df-4448-9bc2-4eb52ac0855co%40googlegroups.com. 
>
> >   
> > 
>
> -- 
> Dr Pierre Cazade, PhD 
> AD3-023, Bernal Institute, 
> University of Limerick, 
> Plassey Park Road, 
> Castletroy, co. Limerick, 
> Ireland 
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200609/34906ba0/attachment.htm>