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Source: ghemical
Section: gnome
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>,
Daniel Leidert (dale) <daniel.leidert@wgdd.de>
Build-Depends: debhelper (>= 5), dpatch, flex, gfortran, intltool (>= 0.40.0),
pkg-config, libblas-dev, libglade2-dev (>> 2.4.0), libgtk2.0-dev (>> 2.6.0),
libgtkglext1-dev (>> 1.0.5), libghemical-dev (>> 2.99),
liblapack-dev, libmopac7-dev (>> 1.14), liboglappth-dev (>> 0.98),
libopenbabel-dev (>> 2.1.1), libsc-dev (>= 2.3.1-2)
Standards-Version: 3.8.3
Homepage: http://bioinformatics.org/ghemical/ghemical/
Vcs-Browser: http://svn.debian.org/wsvn/debichem/
Vcs-Svn: svn://svn.debian.org/svn/debichem/unstable/ghemical/
DM-Upload-Allowed: yes
Package: ghemical
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}, mpqc
Description: A GNOME molecular modelling environment
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**.
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