[gmx-users] About the QM/MM MD of Gromacs (???)

Timofey Tyugashev tyugashev at niboch.nsc.ru
Fri Sep 9 11:45:07 CEST 2016

So the only QM software that GROMACS can run for QMMM is Gaussian (09?), 
in single-thread CPU-only mode and with cut-off setting that's listed as 
depreciated, right?
08.09.2016 21:11, gromacs.org_gmx-users-request at maillist.sys.kth.se пишет:
> Message: 3
> Date: Thu, 8 Sep 2016 13:05:38 +0000
> From: "Groenhof, Gerrit"<ggroenh at gwdg.de>
> To:"gromacs.org_gmx-users at maillist.sys.kth.se"
> 	<gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: Re: [gmx-users] About the QM/MM MD of Gromacs (???)
> Message-ID:
> 	<858A7947BC0FE04DA05E1786A6D51D4533080324 at um-excdag-a05.um.gwdg.de>
> Content-Type: text/plain; charset="us-ascii"
> Hi,
> Orca with gromacs >= 5 has not been tested and there are some indications that it is broken (redmine issue 1934).
> QM/MM with Gaussian is working, as long as you use a group based cut-offs and run mdrun on a single thread (-nt 1).
> I therefore recommend to use gaussian (with the gau script athttp://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian  no source code of Gaussian is required), or stick to an older version of gromacs that supports ORCA.
> Best,
> Gerrit
> Dear all:
>      I want to do the QM/MM MD calculation by gromacs. ORCA is my QM program for QM/MM calculation. But how can I configure this option by cmake?
>      For older version of gromacs, we just need to run the command:
>      ./configure --with-qmmm-orca --without-qmmm-gaussian
>      But for newer version of gromacs, we can only use the cmake to configure this option. Then how can I do? What is the command?
>      Thank you!
>      Best wishes,
>      Junbo

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