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Source: ghemical
Maintainer: Debichem Team <debichem-devel@lists.alioth.debian.org>
Uploaders: Michael Banck <mbanck@debian.org>
Section: gnome
Priority: optional
Build-Depends: chrpath,
debhelper (>= 11~),
flex,
gfortran,
intltool,
libblas-dev,
libghemical-dev,
libglade2-dev,
libgtk2.0-dev,
libgtkglext1-dev,
liblapack-dev,
libmopac7-dev,
liboglappth-dev,
libopenbabel-dev (>= 3.0.0),
libsc-dev,
pkg-config
Standards-Version: 4.3.0
Vcs-Browser: https://salsa.debian.org/debichem-team/ghemical
Vcs-Git: https://salsa.debian.org/debichem-team/ghemical.git
Homepage: http://bioinformatics.org/ghemical/ghemical/
Package: ghemical
Architecture: any
Depends: mpqc,
${misc:Depends},
${shlibs:Depends}
Recommends: xfonts-100dpi | xfonts-75dpi | xfonts-100dpi-transcoded | xfonts-75dpi-transcoded
Description: 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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