Guide to installation of the UNRES package and its components

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1. General information
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The most convenient way to install the package is using Cmake, as described 
in section 2. If your system does not run the required version of Cmake or
installation does not work, do step-by-step compilation of the components
of the package, as described in section 3.

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2. Installation using cmake
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=== 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"