X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=INSTALL;h=79aca662a77f846ecdeabbac6093722c00d79d0c;hp=f64e89fae68bcc54887f4d9d1a6886e9d6c2c7f6;hb=refs%2Fheads%2Fczarek;hpb=ddbc850e3ec3b5659f2ee32890e487026189d4bb

diff --git a/INSTALL b/INSTALL
index f64e89f..79aca66 100644
--- a/INSTALL
+++ b/INSTALL
@@ -1,9 +1,30 @@
+Guide to installation of the UNRES package and its components
+
+***************************
+1. General information
+***************************
+
+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.
+
+=== Requirements ===
+
+ -- C compiler
+ -- Fortran compiler (must understant the Fortran 77 instructions)
+ -- MPI (for CSA and MREMD)
+
+***************************
+2. Installation using cmake
+***************************
+
 === Requirements ===
 
  -- CMake 2.8.0 or later
  -- C compiler 
  -- Fortran compiler
-
+ -- MPI (for CSA and MREMD)
 
 === Basic Installation ===
 
@@ -75,5 +96,49 @@ message after runing cmake). If not you have two options:
    -DMPI_Fortran_INCLUDE_PATH=xxx
    -DMPI_Fortran_LIBRARY="xxx"
 
+****************************
+3. Step-by-step installation
+****************************
+
+For this installation, you will need to visit each source directory (see doc/UNRESPACK.txt
+for directory structure). Specific installation instructions are in the documentation of 
+of the particular components of the package (UNRES, WHAM, CLUSTER, XDRFPDB). Only general
+instructions are given here.
+
+1. Go to the respective source directory.
+
+2. Determine if any of the Makefiles present there matches your needs. The Makefiles for
+Inter Fortran and Gnu Fortran are present everywhere and are guaranteed to work (provided
+that your compiler/MPI installation is correct). Use this Makefile as the working Makefile
+
+If your system uses a different compiler, copy the most matching Makefile to your working
+Makefile (e.g., to Makefile_CRAY if you'll be working with Cray Fortran).
+
+3. Make a symbolic link of the working Makefile to Makefile, e.g.,
+
+ln -s Makefile_gfortran Makefile
+
+Before that, you'll need to remove the existing symbolic link (in the distribution, it
+points to Makefile_ifort). 
+
+4. Edit the Makefile to define MPI location, libraries, and the binaries directory
+and executalble names, if you want to use different location/names from those in the
+distribution Makefiles. The present locations are the subdirectories of the bin 
+directory and executable names include package component, compiler, MPI information,
+and force field, e.g. unres_csa_gfort_MPICH_4P.exe stands for the CSA component, 
+compiled with GNU Fortran in a parallel mode (using MPICH) to run calculations with
+the 4P force field.
+
+5. For the components of XDRFPDB and in the directory cluster/unres/src, say
+
+make
+
+In other directories say
+
+make <force_field>
 
+to create the respective executable.
 
+The compiler flags are specified for the 4P (also covers the 3P, and CASP5 ff),
+GAB (also covers E0G), and E0LL2Y force fields for all components; the CASP3 force field
+is also specified for the CSA and MINIM component.