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Source: ghemical
Section: gnome
Priority: optional
Maintainer: Michael Banck <mbanck@debian.org>
Build-Depends: debhelper (>> 3.0.0), libgtk2.0-dev, libgtkglext1-dev, glutg3-dev, libsc-dev (>= 2.3.0-1), flex, refblas3-dev, lapack3-dev, libglade2-dev, libopenbabel-dev (>= 2.0.0-1), dpatch, libghemical-dev (>= 2.10-1), libmopac7-dev (>= 1.10-1), pkg-config
Standards-Version: 3.6.2
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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