[CP2K-user] [CP2K:12510] Questions About EXTERNAL_POTENTIAL

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

Hi

I don't know for sure how this works. 
The DFT/External_Potential will certainly only work on the QM part.
The Forcefield Potential will work on the MM part and maybe on the QM
part through the QM/MM interaction, probably also depending on your
setup.

These schemes were not meant for QM/MM, so there might be side effects
when applied with QM/MM

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: "Tianshu Jiang" 
Sent by: cp... at googlegroups.com
Date: 11/19/2019 08:47AM
Subject: Re: [CP2K:12510] Questions About EXTERNAL_POTENTIAL

Hi jgh,

In a QMMM calculation, does the potential added to the QM part according to FORCE_EVAL / DFT / EXTERNAL_POTENTIAL will also be added to the MM region ? 

If I activate both part simultaneously, does it cause any programming problem or double counting in a QMMM calculation ?


在 2019年11月18日星期一 UTC+8下午5:34:10，jgh写道：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: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "Ke Zhou"  
Sent by: c... 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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