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

[辛志宏]

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 \”

Thank you for your kindly help, I am looking forward to hear from you.
Zhihong Xin
Nanjing Agricultural University