Dear Raimon,
Such an option is not implemented. You would have to implement this. Depending on what you want to achieve you will have to think about the contributions both from the QM and QM/MM Hamiltonian.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Feb 19, 2018, at 6:50 AM, Raimon Fabregat <raimon.fabregat.epfl.ch> wrote:
>
> Dear all,
>
> When running qmmm, is it possible to scale down the forces resulting
> from the qm computation? Ideally i am searching for some flag (for
> exxample qm-scale) such that adding qm-scale = 0.5 would scale the
> forces and energies from the qm computation by half.
>
> Thanks a lot and best regards,
>
> Raimon
>
>
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Received on Tue Feb 20 2018 - 12:30:02 PST
