[gmx-users] missing prepare-qmmm.py

[Dhr. D.W. Sjoerdsma (d.w.sjoerdsma)]

Dear Benson,

Thank you for your reply :)
I indeed set the -DCMAKE_PREFIX_PATH flag correctly. I also looked what the
syntax of the  -DCMAKE_INSTALL_PREFIX was.
However after trying the correct syntax, I still was not able to get the
prepare-QMMM.py

It should however be generated as is said in the text: " After preparing the
input for GROMACS and having obtained the preprocessed topology file, simply run
the Python preprocessor script provided within the MiMiC distribution to obtain
MiMiC-related part of the CPMD input file. "
-http://manual.gromacs.org/documentation/2019-rc1/reference-manual/special/mimic-qmmm.html

I also tried checking the src's, but I didn't got any luckier there..

Sincerely,
Derk


On July 1, 2019 at 7:10 PM Benson Muite <benson_muite at emailplus.org> wrote:
> Hi,
>
> Was -DCMAKE_PREFIX_PATH set to the location at which CommLib library was
> installed?
>
> Not sure if
>
> -DCMAKE_INSTALL_PREFIX:PATH=/home/derk/Prog/gmx19
>
> is a typo and should be
>
> -DCMAKE_INSTALL_PREFIX_PATH=/home/derk/Prog/gmx19
>
> prepare-qmmm.py
>
> does not seem to be in the sources at
> https://gitlab.com/MiMiC-projects/CommLib and
> https://github.com/gromacs/gromacs, though maybe automatically generated.
>
> Benson
>
> On 7/1/19 3:52 PM, Dhr. D.W. Sjoerdsma (d.w.sjoerdsma) wrote:
> > Hello,
> >
> > After compiling GROMACS with the MiMiC option, I was not able to locate the
> > prepare-qmmm.py file. I do not know whether this is a result of a faulty
> > installation or if it is something else
> >
> > I used the following flags:
> >
> > -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_DOUBLE=ON -DGMX_
> > MIMIC =ON -DCMAKE_INSTALL_PREFIX:PATH=/home/derk/Prog/gmx19 -DGMX_MPI=ON
> > -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx
> >
> > Sincerely,
> > Derk Sjoerdsma
> >
> --
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