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ghemical

GNOME molecular modelling environment

Variants:
Ghemical is a computational chemistry software package written in C++. It has a graphical user interface and it supports both quantum- mechanics (semi-empirical) models and molecular mechanics models. Geometry optimization, molecular dynamics and a large set of visualization tools using OpenGL are currently available.

Ghemical relies on external code to provide the quantum-mechanical calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package (Public Domain), and are included in the package. The MPQC package is used to provide ab initio methods: the methods based on Hartree-Fock theory are currently supported with basis sets ranging from STO-3G to 6-31G**.

Homepage:
Package version:3.0.0-1+b1
Architecture:armel
Distribution:Debian
Filename:ghemical_3.0.0-1+b1_armel.deb

/usr/share/doc/ghemical/README.Debian

ghemical for Debian
-------------------

As ghemical uses OpenGL, you probably have to uncomment the line

#    Load       "glx"

in your /etc/X11/xorg.conf.

 -- The debichem team <debichem-devel@lists.alioth.debian.org>, 03 Oct 2008

/usr/share/man/man1/ghemical.1.gz

GHEMICAL(1)                                              GHEMICAL(1)



NAME
       ghemical - framework for molecular modelling

SYNOPSIS
       ghemical [options] files

DESCRIPTION
       ghemical  is  a  GNOME-based program for molecular modelling.
       See the online help manual for further information.

OPTIONS
       Apart from the common GTK+ options, ghemical understands  the
       fol
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/usr/share/doc/ghemical/changelog.Debian.gz

ghemical (3.0.0-1+b1) sid; urgency=low

  * Binary-only non-maintainer upload for armel; no source changes.
  * Rebuild against mpi-defaults 1.0.1

 -- armel Build Daemon (antheil) <buildd_armel-antheil@buildd.debian.org>  Wed, 28 Mar 2012 20:46:29 +0000

ghemical (3.0.0-1) unstable; urgency=low

  * New upstream release.
  * debian/control (Build-Depends): Dropped dpatch. Increased libghemical-de
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/usr/share/doc/ghemical/changelog.gz

2011-09-14 17:14  thassine

	* Makefile.in, autogen.sh, configure, docs/Makefile.in,
	  docs/user-do
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/usr/share/doc/ghemical/AUTHORS

Tommi Hassinen <thassine@messi.uku.fi> is the principal author.
Or at least the original one... :)


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/usr/share/doc/ghemical/copyright

This package was debianized by Michael Banck <mbanck@gmx.net> on
Sat, 24 Nov 2001 08:53:28 +0100.

I
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