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

[Tianshu Jiang]

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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Ke Zhou" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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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