[CP2K:10669] charged system

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 23 09:56:19 CEST 2018


Hi

you don't have to change anything (except correctly define
the total charge). CP2K will do a calculation with a neutralizing
background charge.
Interpretation of the results will have to take this into account.

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Nicolás Marcelo Rozas Castro" 
Sent by: cp... at googlegroups.com
Date: 08/22/2018 08:01PM
Subject: [CP2K:10669] charged system

Dear CP2Kers,

i want to run a MD calculation in witch the systema has positive charge. To be more specific a solvated oraganic cation, but without the counter ion. is this posible? and what option i must change, compared to a normal MD in a neutral system?
  
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