Hi Andy,
Thankyou for your reply. I have only one computer with 16 CPU and one GPU. Is it suitable to install ORCA which requires openmpi?
BestWishes,
YuanMin
minyuan.mail.ustc.edu.cn
From: Goetz, Andreas
Date: 2018-02-27 05:04
To: AMBER Mailing List
Subject: Re: [AMBER] AMBER/ORCA for QM/MM
The interface will work with Orca versions 3 (e.g. 3.0.3) and 4 (e.g. 4.0.2). See also previous messages on this mailing list
http://archive.ambermd.org/201707/0486.html
Link atoms work exactly as with the built-in semiempirical and DFTB methods. They will be added automatically if your QM/MM boundary crosses covalent bonds. Make sure to cut only across single bonds and not across polar bonds, i.e. C-C single bonds typically are appropriate. See also the Amber manual.
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 26, 2018, at 6:24 AM, minyuan.mail.ustc.edu.cn wrote:
>
> Hi,
>
> I want to use AMBER/ORCA to achieve QM/MM calculations.
> Which version of ORCA program is supported by AMBER16?
>
> For tutorial I only find one in which boundaries of QM an MM atoms are not involved.
> How to deal with the QM-MM boundary if they are linked via covalent bonds?
>
> Looking forward to hear your reply.
>
> BestWishes,
> YuanMin
>
>
> minyuan.mail.ustc.edu.cn
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> AMBER mailing list
> AMBER.ambermd.org
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Received on Mon Feb 26 2018 - 17:30:05 PST
