[gmx-users] Gromacs2018.5 install with gaussian09 for QM/MM

[Justin Lemkul]

On 5/7/19 9:59 PM, 辛志宏 wrote:
> Dear Gromacs support,
> I want to install Gromacs 2018.5 with gaussian09 software support in Centos system, I try to use “--with-qmmm-gaussian” when I compile gromacs, but it does not work. I wonder how to compile gromacs with gaussian support, please help me ?
>
>
> The detail command is as follows:
>
> cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs \
>    -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \
>    -DGMX_OPENMP=ON \
>    -DGMX_FFT_LIBRARY=fftw3 \
>    -DFFTWF_LIBRARY="/opt/fftw-3.3.8/lib/libfftw3f.a" \
>    -DFFTWF_INCLUDE_DIR="/opt/fftw-3.3.8/include/"  \
>    -DGMX_MPI=on \
>    -DGMX_CPU_ACCELERATION=AVX_256 \
>    --with-qmmm-gaussian \
>    2>&1 | tee cm.log
> Gromacs 2018.5 compile and install successfully without “--with-qmmm-gaussian \”

That's extremely old syntax using the autoconf build system. What you 
want is -DGMX_QMMM_PROGRAM=GAUSSIAN, but be aware that the QM/MM 
interface in GROMACS is unmaintained and may not even currently work.

-Justin

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Justin A. Lemkul, Ph.D.
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