Updated INSTALL

By Adam

diff --git a/INSTALL b/INSTALL
index 5a572b7..fff7d88 100644 (file)
--- a/INSTALL
+++ b/INSTALL
@@ -9,6 +9,12 @@ 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
 ***************************
@@ -18,7 +24,7 @@ of the package, as described in section 3.
  -- CMake 2.8.0 or later
  -- C compiler 
  -- Fortran compiler
-
+ -- MPI (for CSA and MREMD)
 
 === Basic Installation ===
 
@@ -90,5 +96,49 @@ message after runing cmake). If not you have two options:
    -DMPI_Fortran_INCLUDE_PATH=xxx
    -DMPI_Fortran_LIBRARY="xxx"
 
+****************************
+2. 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 XDRFPBD 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.