[CP2K-user] How to calculate the MD simulation containing the radical.

Du qq2855... at gmail.com
Mon Apr 13 12:25:55 UTC 2020


Hello All,

I have some doubts about the MD simulation, when both the reactant are 
radical, is there any special parameter should be set in the input profile? 
or Can cp2k recognize the radical species automatically?

Thanks!

Du
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