[CP2K-user] [CP2K:18099] Re: Help for cp2k minimization QMM simulation.

[taiping zhou]

More information is that the Amber force field parameter that I used, has 
been minimized to a convergence structure.

taiping zhou 在 2022年11月27日 星期日上午10:44:43 [UTC+8] 的信中寫道：

> Hello,everyone.
>        When I was minimizing cp2k, the distance between the normal 
> histidine N and the water next to it changed from 1.0A to 0.3A, which then 
> caused the simulation failure.  I have tried to add the LJ parameter of 
> water molecule, and there are multiple histidine (HID or HIE) in this 
> situation.  How can I solve it?
>
>   [image: QQ图片20221127104412.png]
>

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