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Mopac(3)	      User Contributed Perl Documentation	      Mopac(3)

NAME
       Chemistry::File::Mopac -	MOPAC 6	input file reader/writer

SYNOPSIS
	   use Chemistry::File::Mopac;

	   # read a MOPAC file
	   my $mol = Chemistry::Mol->read('file.mop');

	   # write a MOPAC file	using cartesian	coordinates
	   $mol->write('file.mop', coords => 'cartesian');

	   # now with internal coordinates
	   $mol->write('file.mop', coords => 'internal');

	   # rebuild the Z-matrix from scratch while we	are at it
	   $mol->write('file.mop', rebuild => 1);

DESCRIPTION
       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 "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	$mol->name, 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.

TO DO
       When writing a Mopac file, this version marks all coordinates as
       variable	(for the purpose of geometry optimization by Mopac). A future
       version should have more	flexibility.

VERSION
       0.15

SEE ALSO
       Chemistry::Mol, Chemistry::File,	Chemistry::InternalCoords,
       Chemistry::InternalCoords::Builder, <http://www.perlmol.org/>.

AUTHOR
       Ivan Tubert-Brohman <itub@cpan.org>

COPYRIGHT
       Copyright (c) 2004 Ivan Tubert. All rights reserved. This program is
       free software; you can redistribute it and/or modify it under the same
       terms as	Perl itself.

perl v5.32.0			  2004-07-02			      Mopac(3)

NAME | SYNOPSIS | DESCRIPTION | TO DO | VERSION | SEE ALSO | AUTHOR | COPYRIGHT

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