Nanosurf Lab

• Compile amber14 with AmberTools 15
• Download Fireball library and script http://fireball.ftmc.uam.es/make_fireball_qmmm.tar.gz
• Download Fdata for HCNO http://fireball.ftmc.uam.es/Fdata_HCNO.tar.gz
• 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/mkl//lib/intel64 -Wl,--start-group /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_intel_lp64.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_sequential.a /opt/intel/composerxe-2011.2.137/mkl//lib/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/mkl//lib/intel64 -Wl,--start-group /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_intel_lp64.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_sequential.a /opt/intel/composerxe-2011.2.137/mkl//lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm
FLIBS_FFTW3= -lfftw3
#FLIBS_FFTW3= -L/opt/intel/composerxe-2011.2.137/mkl/interfaces/fftw3xf/