Hi Andy,
Thank you. I'll have a try.
BestWishes,
YuanMin
> -----原始邮件-----
> 发件人: "Goetz, Andreas" <agoetz.sdsc.edu>
> 发送时间: 2018-02-27 09:56:12 (星期二)
> 收件人: "AMBER Mailing List" <amber.ambermd.org>
> 抄送:
> 主题: Re: [AMBER] AMBER/ORCA for QM/MM
>
> This is really a question for the ORCA forum, but In my experience the MPI parallel version of ORCA with OpenMPI works well. Make sure to test the speedup that you get. It may be better to run two or more jobs at the same time than a single job with 16 MPI tasks.
>
> 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 5:13 PM, minyuan.mail.ustc.edu.cn wrote:
> >
> > 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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Received on Wed Feb 28 2018 - 04:30:02 PST
