--- /dev/null
+ ----------------
+ 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.