QM-MM and transition elements

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Jan 15 2019 - 11:20:39 CST

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Hi
My question is whether there was any documented progress on the models of
transition elements (particularly iron ions) to use with QM-MM. I am
getting problems (namd night build) with the standard models for FeII and
FeIII offered by CHARMM36.

Thanks for any comment, even if not about documented examples
francesco pietra

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