[gmx-users] QM/MM features
yas102 at psu.edu
Tue Feb 21 20:33:16 CET 2006
I believe that Gerrit is out of town at the moment so if anyone else knows the
answer, I would appreciate your feedback.
I would just like to clarify a detail about the QM/MM features:
At the moment, is the code only capable of doing QM/MM MD with surface hopping
but not with QM transition state seaches or optimizations?
If so then is the code only capable of doing QM/MM transition state seaches and
optimizations with energy minimization of the MM region and not MD on the MM
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