Re: [AMBER] micro iterations in QM/MM optimization.

From: Dr. Andreas W. Goetz <>
Date: Wed, 2 Nov 2016 09:28:47 -0700

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,

Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

> On Nov 2, 2016, at 7:28 AM, Yigal Lahav <> 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.
> _______________________________________________
> AMBER mailing list

AMBER mailing list
Received on Wed Nov 02 2016 - 09:30:02 PDT
Custom Search