The charge set for QM/MM MD simulation
liujinch... at hotmail.com
Sun Nov 5 05:15:33 UTC 2017
as far as I know, for a charged system, the cell will be given a averaged
background charge. So usually counter ions should be added in most case.
在 2017年11月4日星期六 UTC-7上午9:07:30，luj... at gmail.com写道：
> 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,
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