[CP2K:6024] Repulsive harmonic potential between atoms?

[Abhi]

Dear Juerg,
   Many thanks for the suggestion. I am actually interested to do it using 
'Multiple_force_evals' as you suggested.. However, I am still not sure how 
to define an additional potential (as you pointed out) in Cp2k. I would 
greatly appreciate if you (or anyone else)  provide some further guidance 
for this.

Thanks in advance 

Regards, Abhi


On Wednesday, 21 January 2015 17:54:52 UTC+1, jgh wrote:
>
> Hi 
>
> I see two ways to do this 
>
> 1) use CV's and Restraints with the 'wrong' sign 
> 2) Multiple_force_evals with 
>     1) the QS system 
>     2) a classical force field with your potential 
>    and a total energy E = E1 + E2 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: Abhi 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/21/2015 04:58PM 
> Subject: [CP2K:6024] Repulsive harmonic potential between atoms? 
>
> Dear all, 
>    
>      Is it possible to apply a repulsive harmonic potential between atoms 
> in CP2K without specifying them in CVs? 
>
> Looking forward for the kind responses. 
>
> Thanks in advance. 
>
> Regards, Abhi 
>
>
>
>
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