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Compile amber14 with AmberTools 15 Download Fireball library and script Download Fdata for HCNO Change the config.h file and (make serial) in sander folder.
cd amber14 ./configure intel make install cd make_fireball_qmmm/ ./make.sh change : src/AmberTools/config.h cd AmberTools/src/sander/ make serial —————————————— Example of config.h : #FLIBS= -lsff -lpbsa -lrism -lfftw3 -larpack -llapack -lblas -lnetcdf -lifport -lifcore -lsvml FLIBS= -larpack -L/opt/intel/composerxe-2011.2.137/mkllib/intel64 -Wl,–start-group /opt/intel/composerxe-2011.2.137/mkllib/intel64/libmkl_intel_lp64.a /opt/intel/composerxe-2011.2.137/mkllib/intel64/libmkl_sequential.a /opt/intel/composerxe-2011.2.137/mkllib/intel64/libmkl_core.a -Wl,–end-group -lpthread -L/opt/intel/composerxe-2011.2.137/lib/intel64/ -lifport -lifcore -lm FLIBS_PTRAJ= -larpack -llapack -lblas -lifport -lifcore -lsvml #FLIBSF= -larpack -llapack -lblas -lxblas-amb -lsvml FLIBSF= -larpack -L/opt/intel/composerxe-2011.2.137/mkllib/intel64 -Wl,–start-group /opt/intel/composerxe-2011.2.137/mkllib/intel64/libmkl_intel_lp64.a /opt/intel/composerxe-2011.2.137/mkllib/intel64/libmkl_sequential.a /opt/intel/composerxe-2011.2.137/mkllib/intel64/libmkl_core.a -Wl,–end-group -lpthread -lm FLIBS_FFTW3= -lfftw3 #FLIBS_FFTW3= -L/opt/intel/composerxe-2011.2.137/mkl/interfaces/fftw3xf/
