The charge set for QM/MM MD simulation

luju... at gmail.com luju... at gmail.com
Sat Nov 4 17:07:30 CET 2017


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 adbf QM/MM 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,
Junbo
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