Re: [AMBER] QM/MM metadynamics with external QM code

From: Goetz, Andreas <>
Date: Fri, 26 Jan 2018 10:20:18 +0000

Dear Qinghua,

I have not tested this but I see no reason why it should not work.

Does QM/MM with external QM codes work without PLUMED? Does Amber write an output? Did you let the simulation finish? It may be that PLUMED is buffering the output.

All the best,

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

> On Jan 26, 2018, at 1:42 AM, Qinghua Liao <> wrote:
> Hello,
> I have performed QM/MM medynamics using Amber16 (AmberTools 17) and
> PLUMED 2.3.2 successfully if I use the
> built-in semi empirical QM methods (I tried DFTB3 and PM6) for the QM
> region. But if I use an external QM code (like ORCA),
> then the metadynamics is not working (no output from PLUMED). Then, I am
> wondering if this scheme is supported or not. Thanks a lot!
> All the best,
> Qinghua
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Received on Fri Jan 26 2018 - 02:30:02 PST
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