The charge set for QM/MM MD simulation

Jincheng Liu liujinch... at hotmail.com
Sun Nov 5 06:15:33 CET 2017


Hi Junbo,

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,
> Junbo
> 显示删减掉的内容 
>
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