Can qm/mm be applied to the geometry optimization ?

Bo Gao gaob... at gmail.com
Tue Jan 13 11:06:03 UTC 2015


Dear All, 
    I'm a newcomer for cp2k software and qm/mm method. I have a question. 
Can qm/mm be applied to the geometry optimization? I find that most of 
works are molecular dynamics. I ran the examples in the folder of tests and 
found the energy can't get convergence.
Thanks.

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