[CP2K:6024] Repulsive harmonic potential between atoms?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Jan 21 16:54:47 UTC 2015


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


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: cp... at googlegroups.com
From: Abhi 
Sent by: cp... at googlegroups.com
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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