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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