Hi,
I think it will still work if you use the "gau": script found here: http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian best, Gerrit On 5/7/19 9:59 PM, ??? 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 -- 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.
