----------------
                                 UNRESPACK v. 3.0
                                 ----------------

A package to run united-residue protein simulations with the UNRES force field.
It is a successor of earlier more specific version of UNRES to predict 
protein structure by global optimization (v. 1.0) and of the molecular dynamics
version (version 2.0).

LICENSE TERMS
-------------

* This software is provided free of charge to academic users, subject to the
  condition that no part of it be sold or used otherwise for commercial
  purposes, including, but not limited to its incorporation into commercial
  software packages, without written consent from the authors. For permission
  contact Prof. H. A. Scheraga, Cornell University.

* This software package is provided on an "as is" basis. We in no way warrant
  either this software or results it may produce.

* Reports or publications using this software package must contain an
  acknowledgment to the authors and the NIH Resource in the form commonly used
  in academic research.

The package has the following directory structure

unrespack-v.3.0
    |
    |---------doc   (documentation)
    |
    |---------PARAM (force field parameters)
    | 
    |---------source
    |           |
    |           |-----unres (UNRES source codes; various versions)
    |           |       |
    |           |       |---src_MIN (only energy evaluation and minimization)
    |           |       |---src_CSA (all functions except MD, includes CSA)
    |           |       |---src_MD  (all functions except CSA, includes MD, single chains)
    |           |       |---src_MD-M (all functions except CSA, includes MD, oligomeric proteins)
    |           |-----wham (weighted analysis method source codes)
    |           |       |
    |           |       |---src (single chains)
    |           |       |---src-M (oligomeric proteins)
    |           |          
    |           |-----cluster (cluster analysis source coded)
    |           |       |
    |           |       |---clust-unres
    |           |       |         |
    |           |       |         |----src    (input data from UNRES)
    |           |       | 
    |           |       |---clust-wham        (input data from WHAM)
    |           |                 |
    |           |                 |----src    (for single-chain proteins)
    |           |                 |----src-M  (for oligomeric proteins)
    |           |
    |           |-----xdrfpdb (file format conversion source codes)
    |                   |
    |                   |---src     (single chains)
    |                   |---src-M   (oligomers)
    |
    |----------bin (C-shell script, batch scripts, and pre-compiled binaries)
    |           |
    |           |-----unres
    |           |       |
    |           |       |---CSA
    |           |       |---MD
    |           |
    |           |-----wham
    |           |-----cluster
    |           |-----xdrfpdb
    |
    |--------examples
                |
                |-----unres
                |-----wham
                |-----cluster

The distribution files and directories are the following:

unrespack-v.3.0.tar.gz - gzipped tarfile of the entire package, with directory
     structure as above.

unres-src-v.3.0.tar.gz - UNRES source codes; uncompresses to give the directories
     with UNRES source codes (src_CSA, src_MD, src_MD-M)  

wham-src-v.3.0.tar.gz - WHAM source codes; uncompresses to give the directories
     with WHAM source codes (src and src-M)

cluster-src-v.3.0.tar.gz - CLUSTER source codes; uncompresses to give the
     diresctories with CLUSTER source codes (clust-unres/src, clust-wham/src
     and clust-wham/src-M)

xdrfpdb-v.3.0.tar.gz - XDRFPBD source codes; uncompresses to give the xdrfpdb
     directory

unrespack-bin-v.3.0.tar.gz - UNRES binaries; uncompresses to give the bin 
     directory and subdirectories with the elements of the package.

unrespack-examples-v.3.0.tar.gz - examples; uncompresses to give the examples
     directory and subdirectories.

PARAM.tar.gz - force field parameters; uncompresses to give PARAM directory

unrespack-doc-v.3.0.tar.gz - all documentation; uncompresses to give the doc
     directory.

To uncompress a tar-gz file of a package say:

gzip -cd package.tar.gz | tar xf -

Each directory contains a READMRE file to explain its contents.

CREDITS TO DEVELOPERS OF CODES IMPORTED INTO UNRES
--------------------------------------------------

All programs use the fitsq subroutine written by Dr. Kenneth D. Gibson,
Cornell University, retired. 

The MD program uses the surfatom subroutine written by Dr. J.W. Ponder, 
Washington University. 

The SUMSL subroutine (Gay, Assoc.  Comput. Math. Trans. Math. Software, 9, 
503-524, 1983, is used for minimization.

The CLUSTER program uses the hc subroutine developed by Dr. G. Murtagh, 
ESA/ESO/STECF, Garching. 

UNRES, WHAM, CLUSTER, and XDRFPDB use the Europort Data Library (xdrf) developed
by Dr. F. van Hoesel, Groeningen University, to write and read compressed data 
files.