=== Requirements ===

 -- CMake 2.8.0 or later
 -- C compiler 
 -- Fortran compiler


=== Basic Installation ===

These instructions give a very basic overview of how to configure, compile and
install UNRESPACK on most systems.  If you are using unique install locations
and/or libraries that are not automatically detected please consult the 'Advanced'
section.

1. Create a 'build' directory in the package source directory.

   mkdir build
   cd build

2. Configure the build system

   cmake ..

3. Compile

   make 

4. Install

   sudo make install


=== Advanced ===

The build system (CMake) provides mechanisms for specifying non-standard
build parameters.


Compilers & installation
------------------------
   
   -DCMAKE_Fortran_COMPILER=xxx equal to name of Fortran Compiler you wish to use 
     (ifort, gfortran)

   -DCMAKE_INSTALL_PREFIX=xxx specify the binaries installation prefix
                            (default UNRESPACK_source_dir/bin)

Force-fields
------------

   -DUNRES_MD_FF=xxx  compiles the MD versions with given force field. 
     Options are: GAB, E0LL2Y. Default: GAB

   -DUNRES_CSA_FF=xxx compiles the CSA versions with given force field
     Options are: CASP3, ALPHA, BETA, ALPHABETA, CASP5, 3P, 4P. Default: 4P.

Please read the online documentation on force fields available at 
 http://unres.eu/unres#SECTION00090000000000000000
  

MPI 
---

MPI implementation on your system should be automatically detected ("MPI Found" 
message after runing cmake). If not you have two options:

1. Try setting the path to you MPI wrapper implementation

   -DMPI_Fortran_COMPILER=xxx MPI wrapper

2. If option 1 fails or your MPI implementation does not come with a compiler wrapper 
   try setting both the MPI include and library paths manually. This will circumvent
   autodetection entirely. 

   -DMPI_Fortran_INCLUDE_PATH=xxx
   -DMPI_Fortran_LIBRARY="xxx"