Andy,
Thanks. The basis set specifications for Orca 4.0.2 have been reworked and the 3.0.3 basis set names will, in many cases fail.
The template input file is a good idea. I'll try it out.
Jim
-----Original Message-----
From: Goetz, Andreas [mailto:agoetz.sdsc.edu]
Sent: Wednesday, July 19, 2017 4:29 PM
To: jimkress_58.kressworks.org; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Orca interface for QM/MM
The interface is based on Orca 3.0.3. But, as far as I can see, it should also work for Orca 4.0.0. If you have special requirements for your input you can awlays use a template input file (orc_job.tpl).
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 Jul 19, 2017, at 10:03 AM, James Kress <jimkress_58.kressworks.org> wrote:
>
> Has the Amber Orca interface for QM/MM been updated to reflect the
> changes in the Orca input keywords, especially the methods and basis
> set specifications?
>
> Thanks.
>
> Jim Kress
>
>
>
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Received on Thu Jul 20 2017 - 10:00:05 PDT
