[gmx-users] QMMM install on GMX5.1 (Xianchi Dong)

[Andrew Guy]

Hi Xianchi,

A Google search of "domop_ gromacs" yields the following as the first hit:

https://redmine.gromacs.org/issues/1899

So it seems that this is a known bug, and unless anything has changed in
the last ~8 months, you may have a hard time getting QMMM to work with
recent versions of GROMACS.

I'm not well acquainted with this area, so happy for others to chime in
with other suggestions.

Andrew

On Mon, Oct 17, 2016 at 11:48 AM, Xianchi Dong <dongxianchi at gmail.com>
wrote:

> Hi Andrew,
> Thanks for reply
>
> I tried to configure with cmake, the command I used is cmake ..
> -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
> -DCMAKE_PREFIX_PATH=../../mopac_lib/
> -DCMAKE_INSTALL_PREFIX=~/Programs/Gromacs-5.1.2/ -DGMX_QMMM_MOPAC=on
>
> When I used make. It prompted with error msg:
>
> Linking CXX executable ../../bin/template
> ../../lib/libgromacs.so.1.2.0: undefined reference to `domop_'
> ../../lib/libgromacs.so.1.2.0: undefined reference to `domldt_'
> collect2: ld returned 1 exit status
> make[2]: *** [bin/template] Error 1
> make[1]: *** [share/template/CMakeFiles/template.dir/all] Error 2
> make: *** [all] Error 2
>
> Best,
> Xianchi
>
> On Sun, Oct 16, 2016 at 8:37 PM, Andrew Guy <andrew.guy at burnet.edu.au>
> wrote:
>
> > Hi Xianchi,
> >
> > It would be more helpful if you can provide a detailed description of
> what
> > failed when you tried to install QMMM. Just saying it failed doesn't give
> > people much insight into how to assist you.
> >
> > There are a myriad of possibilities, but without an actual error message
> to
> > go off, we're all in the dark here.
> >
> > Regards,
> >
> > Andrew
> >
> > On Mon, Oct 17, 2016 at 11:20 AM, Xianchi Dong <dongxianchi at gmail.com>
> > wrote:
> >
> > > Hi Clinton,
> > > Thanks a lot for your reply. I tried but still failed.
> > > Would you like to say more about how to configure Gromacs 5.1.2 with
> > > CPPFLAGS, LIBS, and LDGFLAGS with cmake.
> > >
> > > Best,
> > > Xianchi
> > >
> > >
> > > > On Oct 15, 2016, at 12:52 PM, Clinton King <
> clintonking36 at chem.byu.edu
> > >
> > > wrote:
> > > >
> > > > Follow the instructions at http://wwwuser.gwdg.de/~ggroenh/qmmm.html
> > > >
> > > > You will also need to set the following variable at install time:
> > > >
> > > > -DGMX_QMMM_MOPAC=ON
> > > >
> > > > --
> > > > Clinton King
> > > > Graduate Student
> > > > Chemistry Department
> > > > Brigham Young University
> > > >
> > > >
> > > >>
> > > >>   1. QMMM install on GMX5.1 (Xianchi Dong)
> > > >>
> > > >>
> > > >> Message: 1
> > > >> Date: Fri, 14 Oct 2016 17:14:36 -0400
> > > >> From: Xianchi Dong <dongxianchi at gmail.com>
> > > >> To: gromacs.org_gmx-users at maillist.sys.kth.se
> > > >> Subject: [gmx-users] QMMM install on GMX5.1
> > > >> Message-ID: <D4D77C48-E81C-4EEB-B75A-D01B10CD9EE4 at gmail.com>
> > > >> Content-Type: text/plain; charset=us-ascii
> > > >>
> > > >> Hi all,
> > > >> Does anyone know how to install qmmm code like mopac to gmx5.1?
> > > >>
> > > >> Best,
> > > >> Xianchi
> > > >>
> > > >>
> > > >>
> > > > --
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