The charge set for QM/MM simulation in CP2K
luju... at gmail.com
luju... at gmail.com
Sat Nov 4 05:21:16 UTC 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 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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