Chemistry in Debian Science
The Sentinel page gathers chemistry packages.
See debichem project on Alioth - our SVN - Join us, if you want to help.
Chemistry tools included in Debian
Viewers/Editors
2D Structure Editors
bkchem Python based chemical structures editor
chemtool Chemical structures drawing program
easychem Draw high-quality molecules and 2D chemical formulas
gchempaint 2D chemical structures editor for the GNOME2 desktop
xdrawchem Chemical structures and reactions editor
3D Structure Viewers
garlic A visualization program for biomolecules
gcrystal lightweight crystal structures visualizer
gdis molecular display
rasmol Visualize biological macromolecules
v-sim Visualize atomic structures
xbs 3-d models and movies of molecules
xmakemol A program for visualizing atomic and molecular systems
3D Viewers and Calculation Output Visualization
adun.app Molecular Simulator for GNUstep
gabedit graphical user interface to Ab Initio packages
gausssum parse and display Gaussian, GAMESS, and etc's output
gdpc visualiser of molecular dynamic simulations
viewmol A graphical front end for computational chemistry programs
avogadro advanced molecular editor
3D Molecular Modelling and Visualization
avogadro advanced molecular editor
ballview molecular modeling and molecular graphics tool
ghemical A GNOME molecular modelling environment
pymol Molecular Graphics System
Calculations
Molecular Mechanics
adun.app Molecular Simulator for GNUstep
avogadro advanced molecular editor
ghemical A GNOME molecular modelling environment
gromacs Molecular dynamics simulator, with building and analysis tools
Semi Empirical
mopac7 Semi-empirical Quantum Chemistry Library
AbInitio
mpqc The Massively Parallel Quantum Chemistry Program
psi3 Quantum Chemical Program Suite
abinit A package for electronic structure calculations.
OpenMx Package for nano-scale material simulations.
Other
apbs Adaptive Poisson Boltzmann Solver
Utils
openbabel Chemical toolbox utilities
Other
bodr Blue Obelisk Data Repository
chemeq Parser for chemical formula and equilibria
chemical-mime-data chemical MIME and file type support for desktops
galculator A GTK+ 2.0 based calculator
gcu-bin GNOME chemistry utils (helper applications)
gelemental Periodic Table viewer
gperiodic periodic table application
kalzium chemistry teaching tool for KDE
katomic Atomic Entertainment game for KDE
libcdk-java Chemistry Development Kit (CDK) Java libraries
polyxmass Mass spectrometry software framework
Chemistry tools that could be considered for inclusion in Debian
Package |
ITP |
alioth.d.o |
third party |
License |
note |
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GPL |
KDE 2D structure Editor |
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FLOSS |
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? |
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non-free |
From the free academic license description on the GAMESS homepage: "The license acknowledges the Gordon group's exclusive distribution rights to GAMESS, and also prohibits you from making copies of the GAMESS code for any purpose except use at your own institution." so it is unlikely that Debian could distribute a package. |
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non-free |
unsure |
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FLOSS |
main/contrib |
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GPL 2 vs ASL (not compatible) |
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? |
dead upstream |
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ongoing discussion on debian-science and debichem-devel, also see the bugreport |
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?cclib |
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LGPL |
Python library for parsing and interpreting the results of computational chemistry packages |
General overview for chemistry related software
http://sourceforge.net/softwaremap/trove_list.php?form_cat=384
http://rpmseek.com/cat/Applications/Scientific/Chemistry.html?hl=com&cx=2093
http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid_state_physics_software
Useful resources
See also more...