Is QM/MM compatible with Colvars?

From: William Tao (ywtao.smu_at_gmail.com)
Date: Thu Jul 19 2018 - 16:16:35 CDT

Hello NAMD community,

I am planning to employ NAMD for studying a chemical reaction, given the
recent implementation of QM/MM in 2.12.

However, I am not quite sure whether we can employ Colvars module, e.g.
metadynamics or ABF, by setting the collective variables concerning the
bonds to be broken or formed in the QM region.

Thank you.

Best,

William

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