NAME

Chemistry::ESPT::Aprmcrd - AMBER prmcrd file object.

SYNOPSIS

    use Chemistry::ESPT::Aprmcrd;

    my $prmcrd = Chemistry::ESPT::Aprmcrd->new();

DESCRIPTION

This module provides methods to quickly access data contained in an AMBER prmcrd file. AMBER prmcrd files can only be read currently.

ATTRIBUTES

All attributes are currently read-only and get populated by reading the assigned ESS file. Attribute values are accessible through the $Aprmcrd->get() method.

CARTCOORD

NATOMS x 3 matrix containing Cartesian coordinates

METHODS

Method parameters denoted in [] are optional.

$prmcrd->new()

Creates a new Aprmcrd object

$prmcrd->analyze(filename [spin])

Analyze the spin results in file called filename. Spin defaults to Alpha.

VERSION

0.02

SEE ALSO

Chemistry::ESPT::ESSfile, http://amber.scripps.edu

AUTHOR

Dr. Jason L. Sonnenberg, <sonnenberg.11@osu.edu>

COPYRIGHT AND LICENSE

Copyright 2008 by Dr. Jason L. Sonnenberg

This library is free software; you can redistribute it and/or modify it under the same terms as Perl itself. I would like to hear of any suggestions for improvement.