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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
