[CP2K:9622] The charge set for QM/MM simulation in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sun Nov 5 20:13:41 UTC 2017


1) you can use counter ions or let CP2K automatically use a uniform
   background charge. Both approaches have their unique problems.
2) Standard QM/MM works with a fixed QM system. This is for some good
   reason. The adaptive QM/MM is an innovative approach to avoid some
   shortcomings of this approach. However, it introduces other problems.
   In the current implementation, changing the total charge of the subsystems
   is not possible.


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: luju... at gmail.com
Sent by: cp... at googlegroups.com
Date: 11/04/2017 06:21AM
Subject: [CP2K:9622] The charge set for QM/MM simulation in CP2K

Hi, I want to do a simulation of hydration of Zn2+ by QM/MM MD of CP2K. But there are several problems for my simulation:
(1). I do not know whether we should neutralize the system by minus ion in CP2K, such as Cl-. We can also not neutralize the system, is it right?
(2). If we add some minus ions into system, how can we define the charge of dynamic QM region in MD calculation? When a charged molecule enter the QM region, such as Cl- ion, the total charge of dynamic QM region will change. I have read the CP2K manual, I find it can not change the charge of QM region when doing MD. So this is a problem.
Can you help me for these two problems? I will be very appreciated!
With my best regards,
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