Help for cp2k minimization QMM simulation.

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taiping zhou

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Nov 26, 2022, 9:44:43 PM11/26/22

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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?

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taiping zhou

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Nov 27, 2022, 6:30:27 AM11/27/22

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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：

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