[CP2K-user] [CP2K:12497] Questions About EXTERNAL_POTENTIAL

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

Hi

CP2K_INPUT / FORCE_EVAL / EXTERNAL_POTENTIAL
-> define potential acting ON atoms (force field type)

CP2K_INPUT / FORCE_EVAL / DFT / EXTERNAL_POTENTIAL.
-> define external potential using atomic positions and acting
   on total charge distribution (electrons + nuclei)

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
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Ke Zhou" 
Sent by: cp... at googlegroups.com
Date: 11/15/2019 09:34AM
Subject: [CP2K:12497] Questions About EXTERNAL_POTENTIAL

Dear All, 

Now I am trying to simulate water confined by 2 virtual walls that using Morse potential to enforce the interaction from wall to the cores of H2O. The extra force from walls is as a function of the O-wall distance (no extra force on H).
Here is one of works that implements this method.  https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b02183

Here, I find two sections that can apply external potential. The one is CP2K_INPUT / FORCE_EVAL / EXTERNAL_POTENTIAL. The another is  CP2K_INPUT / FORCE_EVAL / DFT / EXTERNAL_POTENTIAL.

Here I have 2 questions:
(1) What is the difference of these two sections? 
(2) The second method can not specify the atoms on which the external potential will act (while the first method can by ATOMS_LIST). Can I specify the atoms by second method?
(3) If both is OK. Which one is better for this question?

Best,
Justin 

  
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