Nanosurf Lab

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  * 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/

Nanosurf Lab

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