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Source: ghemical
Section: gnome
Priority: optional
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: LI Daobing <lidaobing@gmail.com>,
Michael Banck <mbanck@debian.org>,
Daniel Leidert (dale) <daniel.leidert@wgdd.de>
Build-Depends: debhelper (>= 5), libgtk2.0-dev, libgtkglext1-dev,
glutg3-dev, libsc-dev (>= 2.3.1-2), flex, libblas-dev, liblapack-dev,
libglade2-dev, libopenbabel-dev (>= 2.1.1), dpatch,
libghemical-dev (>= 2.96-2), libmopac7-dev (>= 1.13-2), pkg-config,
liboglappth-dev, gfortran
Standards-Version: 3.7.3
Homepage: http://bioinformatics.org/ghemical/ghemical/
Vcs-Browser: http://svn.debian.org/wsvn/debichem/
Vcs-Svn: svn+ssh://svn.debian.org/svn/debichem/unstable/ghemical/
DM-Upload-Allowed: yes
Package: ghemical
Architecture: any
Depends: ${shlibs: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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