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

[Xianchi Dong]

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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