CCL Home Page
Up Directory CCL README_PADRE
PADRE - Copyright (C) 1994-1995 Matthew T. Stahl and W. Patrick Walters.  All
Rights Reserved

PADRE - Population Analysis and Duplicate Removal

PADRE is a general purpose utility that can be used to analyse the results
of conformational searches, and to measure similarity and differences
between molecules.  The program will be made available for a number of
Unix platforms (Irix, Ultrix, Linux, more to come...).  Some of the
highlighted capabilities include: 

- molecular overlap based on sterics and electronics
- cluster analysis
- Tcl/Tk based dendogram viewer interface to RASMOL
- automatic removal of duplicates from a multi-conformer file
- RMS distance / torsional difference measurement
- automatic detection of topologically equivalent atoms (automorphisms)
- support for numerous input and output file types
- simple command line interface

Availability

PADRE is freeware and can be retreived from the Ohio Supercomputer Center
computational chemistry archive (www.ccl.net).

Installation

Retrieve the file padre_beta_(platform).tar.Z from www.ccl.net
using either ftp or a web browser.

ftp www.ccl.net
login: anonymous
password: your-e-mail-address
cd /pub/chemistry/software/UNIX/PADRE
binary
get padre-beta-(platform).tar.Z
quit

1.  uncompress padre_beta_(platform).tar.Z
2.  tar -xvf padre_beta_(platform).tar
3.  follow the instructions in the PADRE.DOC


Modified: Thu Dec 14 17:00:00 1995 GMT
Page accessed 7444 times since Sat Apr 17 21:24:33 1999 GMT