Dear AMBER users,
QM/MM optimization using ab-intio methods, via external QM software, takes
plenty of time to converge. Even 500 optimization steps are still not
resulting in geometry convergence. I would like to perform QM/MM
optimization with micro iterations using the AMBER interface to external QM
program. The Idea is that for every QM optimization step the MM part will
be iterated until convergence. Does AMBER have a keyword for such protocol?
All the Best,
Yigal.
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Received on Wed Nov 02 2016 - 07:30:03 PDT
