Chemistry/File/Mopac version 0.15
=================================

This module reads and writes MOPAC 6 input files. It can handle both internal
coordinates and cartesian coordinates. It also extracts molecules from summary
files, defined as those files that match /SUMMARY OF/ in the third line.
Perhaps a future version will extract additional information such as the energy
and dipole from the summary file.

This module registers the C<mop> format with Chemistry::Mol. For detection
purposes, it assumes that filenames ending in .mop or .zt have the Mopac 
format, as well as files whose first line matches /am1|pm3|mndo|mdg|pdg/i 
(this may change in the future).

When the module reads an input file into $mol, it puts the keywords (usually
the first line of the file) in $mol->attr("mopac/keywords"), the comments
(usually everything else on the first three lines) in
$mol->attr("mopac/comments"), and the internal coordinates for each atom in
$atom->internal_coords. 

When writing, the kind of coordinates used depend on the coords option, as
shown in the SYNOPSIS. Internal coordinates are used by default. If the
molecule has no internal coordinates defined or the rebuild option is set,
the build_zmat function from Chemistry::InternalCoords::Builder is used to
renumber the atoms and build the Z-matrix from scratch.

CHANGES SINCE VERSION 0.10
    - Add Mopac writer. Fixed handling of default atom and bond classes.

INSTALLATION

To install this module type the following:

   perl Makefile.PL
   make
   make test
   make install

DEPENDENCIES

This module requires these other modules and libraries:
        "Chemistry::Mol" => "0.25",
        "Chemistry::InternalCoords" => '0.15',
        "List::Util" => 0,

COPYRIGHT AND LICENSE

Copyright (C) 2004 Ivan Tubert

This library is free software; you can redistribute it and/or modify
it under the same terms as Perl itself. 

