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

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

Hi

we don't do any development of classical FF in my group.

regards

Juerg Hutter
--------------------------------------------------------------
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 06:49PM
Subject: Re: [CP2K:13498] Classical Forcefield

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 
 
  
  -- 
 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/a361025f-0991-43ac-af2a-3449bb4a2513o%40googlegroups.com.