Dear Amber developer
I have a question for you. In step 2 and step 3, after QM optimization of
the small model, there were some changes in the position of the atoms.
These changes have strong impact to perform MK charge, but QM inputs which
were made from the step 1 did not depend on each other (the large and the
small model). Is there a keywords or a way to regenerate the QM input for
large model automatically after QM optimization for the small model? Or I
must modify it by hand??
--
Best regards
Chính
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Received on Thu Sep 21 2017 - 00:30:03 PDT
