Re: Is QM/MM compatible with Colvars?

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Thu Jul 19 2018 - 16:24:07 CDT

Yes. All methods only use the positions and forces on atoms, regardless of
whether they come from the QM method or force field.

Check the Melo et al paper, where they compute a PMF.

On Thu, Jul 19, 2018 at 5:17 PM William Tao <ywtao.smu_at_gmail.com> wrote:

> 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
>

-- 
Giacomo Fiorin
Associate Professor of Research, Temple University, Philadelphia, PA
Contractor, National Institutes of Health, Bethesda, MD
http://goo.gl/Q3TBQU
https://github.com/giacomofiorin

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