CHARMMing Python Library 0.2 README
===================================

Table of Contents:
  * License
  * Description
  * Dependencies
  * Installation Directions
  * Authors


Licence
-------

                          PUBLIC DOMAIN NOTICE

This software/database is a "United States Government Work" under the
terms of the United States Copyright Act.  It was written as part of
the authors' official duties as a United States Government employee and
thus cannot be copyrighted.  This software is freely available
to the public for use.  There is no restriction on its use or
reproduction.

Although all reasonable efforts have been taken to ensure the accuracy
and reliability of the software and data, NIH and the U.S.
Government do not and cannot warrant the performance or results that
may be obtained by using this software or data. NIH, NHLBI, and the U.S.
Government disclaim all warranties, express or implied, including
warranties of performance, merchantability or fitness for any
particular purpose.


Description
-----------

The CHARMMing Python Library is a package used by CHARMMing to handle the
bookkeeping tasts often required in complex molecular simulations.  It is meant
to automate repetitive tasks, and make the potentially painful world of CHARMM
less so.  The CPyL is _not_ meant in any way to replicate the functionality of
other programs such a openbabel or MTSB.  This is a package written by
CHARMMing developers for CHARMMing developers.

More information can be found at http://www.charmming.org


Dependencies
------------

  * Python (2.6 <= ver < 3.0) - With some (minor) modifications to the source,
      it is possible to use ver >=2.4.
  * Numpy (tested on ver 1.2.1, use earlier versions at your own peril)


Installation Directions
-----------------------

To install as a local site package, from the shell, execute the following:
  % ./setup.py build
  % ./setup.py install --user

To install machine wide (requires root), execute the following:
  % ./setup.py build
  % ./setup.py install


Authors
-------

CHARMMing Python Library 0.2

Frank C. Pickard IV
Laboratory of Computational Biology
National Heart, Lung and Blood Institute
National Institutes of Health
5635 Fishers Lane
Rockville, MD
20852

CHARMMing

B. Timothy Miller
Laboratory of Computational Biology
National Heart, Lung and Blood Institute
National Institutes of Health
5635 Fishers Lane
Rockville, MD
20852

H. Lee Woodcock III
Deparment of Chemistry
University of South Florida
4204 E. Fowler Avenue, CHE 205
Tampa, FL
33620