This *Linux* distribution contains 

1) the source of the program ORAC                 (src/)
2) the manual of the program                      (doc/)
3) input and output for tests                     (tests/)
4) the force field databases                      (lib/)
5) the PDB data for tests                         (pdb/)

-- Compiling

To compile/install  ORAC, change directory to src/  and type

  ./configure [options] 
  make 

(you will need GNU make). This will create an executable orac in the
target directory as specified in [options].  For example, to generate
a target for Intel/ifort with OpenMP and MPI support and fftw libraries
type:
./configure -Intel -FFTW -OMP -MPI
make
A target "orac" is created  in the directory /INTEL-FFTW-OMP-MPI. 

To list all configure options, type: "./configure -help". If you want
to use the fftw libraries, you must have these installed in your
system. For parallel execution, libfftw3, libfftw3_omp,
libfftw3_threads are needed. In Debian/Ubuntu systems these libraries
are provided in the packages fftw3 and fftw3-dev.  An alternative path
for fftw libraries can be specified in the -FFTW configure option
[-FFTW[=alt_path]].

The file src/config.H sets the dimensions for the program. The current
settings work for the attached tests; the user may have to change this
setting for running her project.

The program has been tested on Linux and AIX platforms. On other
platforms, the configure and Makefile.in files may need some hacking.
The package is known to compile and run with gcc 4.8 and Intel Fortran
Compiler (10.1 to 14) both in 32- and 64- bit architecture; XL Fortran
for AIX (V12.1-V14.1) and XL C/C++ for AIX (V10.1-V12.0); PGI Fortran
2003.

-- Running

To run the examples, cd to tests/ and read the README

The program is run from the command line:

    ${O_BIN} < input-file > output-file

where ${O_BIN} is the path to the executable, and `input-file' is
provided by the user; the input files in the `test' sub-directory may
be used as templates. You can add this path for orac execution to the
PATH environmental variable. To this end, you put in your, e.g.,
.bashrc profile the lines 

export PATH=${O_BIN1}:$PATH;
export PATH=${O_BIN2}:$PATH;
...

depending on howmany executable you have created (e.g. INTEL-FFTW-OMP,
INTEL-FFTW-OMP-MPI, GNU-OMP-MPI etc etc) 

ORAC needs additional input files: for example, the files for the
Force Field parameters and the molecule topology; more files may be
needed, depending on the problem. The files' path must be specified in
the main input file. See the manual section `Input to ORAC' for more.



-- More info

More detailed installation instructions can be found in the last
chapter of the manual, doc/orac-manual.pdf ("Compiling and Running
ORAC").

IMPORTANT: Please be sure to read the COPYRIGHT_NOTICE in this
directory before using, modifying or distributing this code.
