Dear Yigal,
QM/MM geometry optimizations with micro-iterations are not implemented in AMBER. We may enable this with NWChem but this is work in progress.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Nov 2, 2016, at 7:28 AM, Yigal Lahav <yigal.lahav.mail.huji.ac.il> wrote:
>
> Dear AMBER users,
>
> QM/MM optimization using ab-intio methods, via external QM software, takes
> plenty of time to converge. Even 500 optimization steps are still not
> resulting in geometry convergence. I would like to perform QM/MM
> optimization with micro iterations using the AMBER interface to external QM
> program. The Idea is that for every QM optimization step the MM part will
> be iterated until convergence. Does AMBER have a keyword for such protocol?
>
> All the Best,
> Yigal.
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Received on Wed Nov 02 2016 - 09:30:02 PDT
