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Free software for chemistry(Listed by Jérôme Pansanel.)

This page lists different free software usefull to research in chemistry. It was compiled as part of the Free Software and science project.

(22 apr 2002)
a calculator that is more oriented towards chemistry.http://chemcalc.sourceforge.netVersion 0.01a: GPL
(22 apr 2002)
Translate chemical equations to LaTeX code.ftp://boltz.univ-littoral.fr/pub/chemeqVersion 1.10: GPL
(03 mar 2002)
A Molecular 2D/3D drawing and chemical reaction simulation software.http://chemsuite.seul.orgVersion 0.0.7: GPL
(22 apr 2002)
Chemtool is a small program for drawing chemical structures on GNU/Linux and Unix systems using the GTK toolkit under X11.http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool.htmlVersion 1.5: GPL
(22 apr 2002)
CHIMP is a generic tool for the modeling of chemical phenomena. Eventually, chemical reaction modeling, molecular mechanics, and quantum mechanic modules will be implemented, along with an easy to use graphical user interface (GUI). At present, CHIMP has the ability to perform dynamic Monte Carlo simulations on chemical reactions, in particular heterogeneous catalytic reactions.http://chimp.sourceforge.netVersion NA: Claim that it will be released under the GNU GPL
(22 apr 2002)
DND stands for Dream aNd Dreamer. The DND project intends to build a complete, user-friendly GUI of the Molecular Dynamics Simulation of the Molecule on free software.http://theopenlab.uml.edu/dndVersion 0.5.1: GPL
(28 jul 2001)
Garlic is a free molecular visualization program written for unix and unix clones. Now, it is able to edit the molecule.http://pref.etfos.hr/garlicVersion 1.2: GPL
(15 nov 2002)
GDPC is a program for visualising molecular dynamic simulations, it is a very versatile program and could easily be used for other purposes. gdpc reads xyz input and custom formats and can write out pictures of the frames.http://www.physics.helsinki.fi/~frantz/software/gdpc.htmlVersion 2.1.2: GPL
(15 nov 2002)
GDIS is a GTK based program for the display and manipulation of isolated molecules and periodic systems. It is in development, but is nonetheless fairly functional.http://gdis.seul.orgVersion 0.77: GPL
(15 nov 2002)
A molecular modelling software package with nice 3D-visualization tools.http://bioinformatics.org/ghemicalVersion 0.90: GPL
(31 may 2002)
GPeriodic is a periodic table application for GNU/Linux. It allows you to browse through a periodic table of the elements, and view detailed information on each of the elements. 118 elements are currently liste.http://gperiodic.seul.orgVersion 1.3.3: GPL
(28 jun 2002)
JChemPaint is an editor for 2D Molecular Structures. JChemPaint is intended to be complementary to JMol, a visualisation and analysis tool for 3D molecular structures, started by Dan Gezelter at Notre Dame University, initator of the Open Science Project and, like JChemPaint, developed by an international team of open-source programmers.http://jchempaint.sourceforge.netVersion 1.2: GPL
(28 jul 2001)
The Chemical Markup Language (CML) is a XML application for storing and transporting chemical information. The library makes use of the Chemical Data Object Programming Interface (CDOPI). Using the JCF Library means that the Java program must define a class that implements CDOPI. JCFL uses this subclass to store information taken from a CML file or stores the information in the subclass into a CML file.http://www.openscience.org/~egonw/cmlVersion 1.2.6: GPL
(4 dec 2001)
Jmol is a Free, Free Software molecule viewer and editor. It is a collaboratively developed visualization and measurement tool for chemical scientists. Jmol is an active project, and there are new features being added to it. Users are encouraged to modify it to fit their needs and to contribute their changes to the project.http://jmol.sourceforge.netVersion 1.2: GPL
(28 jul 2001)
KC transforms chemical equations into simulation programs.ftp://fatou.ruc.dk/pub/knethVersion 1.05:
(04 fev 2003)
Kemistry is a collection of chemistry-related applications for KDE.http://kemistry.sourceforge.netVersion 0.7:
(15 nov 2002)
KMol is a molecular weight and elemental composition calculator.http://www.idiom.com/~tomi/kmol.htmlVersion 0.3.3: GPL
(10 fev 2003)
KMovisto is a molecule viewer for using in quantum chemistry. The program reads GAUSSIAN 94 and GAUSSIAN 98 files (obtained from UNIX or MS Windows systems) or XYZ files and draws the molecule as a ball and stick model.http://members.tripod.de/PageOfMHVersion 0.5: GPL
(28 jul 2001)
Nobel Gas Simulator.http://www.ibiblio.org/pub/Linux/science/chemistryVersion 1.1: GPL
(28 jul 2001)
A simple but powerful molecularweight calculator.http://savannah.gnu.org/projects/mwcalc/Version 1.0.1: LPGL
(15 nov 2002)
Moldy is a general-purpose molecular dynamics simulation program. It is sufficiently flexible that it ought to be useful for a wide range of simulation calculations of atomic, ionic and molecular systems. The system is specified at run time with a description file so there is no need to recompile when changing systems. The program handles much more of the bookkeeping than is traditionally done, keeping track of consistency of parameters, restart files, output trajectories and so forth. Sizing of arrays limits are all handled automatically.http://www.earth.ox.ac.uk/~keith/moldy.htmlVersion 2.16: GPL
(15 nov 2002)
MOSCITO is designed for molecular dynamics simulations of condensed phase systems defined by classical molecular mechanics force-fields such as AMBER, OPLS, CHARMM and GROMOS.http://ganter.chemie.uni-dortmund.de/MOSCITO/moscito_downl.shtmlVersion 4.0: GPL
(15 nov 2002)
MPQC is the Massively Parallel Quantum Chemistry Program.http://aros.ca.sandia.gov/~cljanss/mpqc/Version 2.1.2: GPL and LGPL
(28 jul 2001)
NanoCAD uses mathematical techniques of molecular modeling to simulate the behavior of molecules on your web browser.http://willware.net:8080/ncad.htmlVersion 1.1: BSD like
(20 jun 2002)
ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles.http://www.chim.unifi.it:8080/orac/Version 4.0: GPL
(28 jul 2001)
Computer-Assisted Organic Synthesis (CAOS) program for use in the teaching of Organic Chemistry, and retrosynthetic analysis in particular.http://litio.pquim.unam.mx/caos/Version ?: GPL
VASP Viewer
(28 jul 2001)
This is a scientific visualization package for examining output files generated by the Vienna Ab-initio Simulation Package, a package for performing ab-initio quantum-mechanical molecular dynamics using pseudopotentials and a plane wave basis set.http://vaspview.sourceforge.net/Version 1.0.5: GPL
(6 fev 2003)
XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications. XDrawChem has been tested on GNU/Linux, SGI IRIX 6.5, and Sun Solaris.http://www.prism.gatech.edu/~gte067k/xdrawchemVersion 1.6.4: GPL
(4 jun 2002)
XMakemol is a program written for UN*X operating systems in ANSI C using the X, Xt and Motif libraries. It can be use to view and manipulate atomic and molecular data given in xyz format.http://vegemite.chem.nottingham.ac.uk/~xmakemolVersion 5.05: GPL
(15 nov 2002)
PyMOL is a molecular graphics system with an embedded Python interpreter designed for real-time visualization and rapid generation of high-quality molecular graphics images and animations.http://pymol.sourceforge.netVersion 0.84: BSD like
(16 jan 2002)
Configurational-Bias Monte Carlo of Linear Alkanes.http://molsim.chem.uva.nl/bigmacVersion 1.0: GPL
(16 jan 2002)
A numerical Hartree-Fock program for diatomic molecules.http://staff.csc.fi/~laaksone/Num2d.htmlVersion ?: GPL
(16 jun 2002)
BallRoom is a visualization tool for set of particles. It displays particles as balls (no sticks here), and uses a representation projected on two dimensions (no real 3D features like lights, shadows).http://www.fisica.uniud.it/~ercolessi/ballroom.htmlVersion 7.4: GPL
(16 jan 2002)
B is a Java-based, on-line biomolecular modeling package. It should be useful in generating initial structures of biopolymers and small organic molecules.http://www.scripps.edu/~nwhite/BiomerVersion 1.0: GPL
(6 feb 2002)
OpenBabel is a project designed to pick up Babel left off, as a cross-plateform programm and library designed to interconvert between many file formats used in molecular modelling ans computanional chemistry.http://openbabel.sourceforge.netVersion 1.99: GPL
(15 nov 2002)
This program is a framework for doing mass spectrometric data analysis/prediction on a variety of polymers.http://www.polyxmass.orgVersion 0.10: GPL
(17 nov 2002)
JOELib is a computational chemistry library which supports SMARTS substructure search, descriptorcalculation, processing/filtering pipes, conversion of different chemical file formats ... 100% pure Java ... and interfaces to external programs are availablehttp://joelib.sourceforge.net/Version 2002-11-17: GPL
(17 jul 2002)
Abinit is a package whose main program allows to find the total energy, charge density and electronic structure of systems made of electons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a plane wave basis.http://www.abinit.orgVersion 3.4: GPL
(30 Jul 2002)
This programm can cut files generated by the Cambridge Cristallographic Database.http://www.pansanel.net/linux/mwcalc.htmlVersion 0.6: LGPL
(13 Oct 2002)
PWSCF (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials.http://www.sissa.it/cm/PWcodesVersion 1.1.2: GPL
(15 nov 2OO2)
BKchem is a chemical drawing program written in Python.http://www.nongnu.org/bkchem/Version 0.4: GPL
(09 fev 2003)
Kalzium is an application which will show you some information about the periodic system of the elements.http://edu.kde.org/kalzium/Version 0.6: GPL
(6 fev 2003)
This software can draw quickly acid/base titration diagrammehttp://www.linux-france.org/prj/xem/Version 0.3: GPL
(10 fev 2003)
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.http://www.gromacs.org/Version 3.1.4: GPL
Updated: $Date: 2002-04-22 13:05:39 +0200 (Mon, 22 Apr 2002) $ $Author: loic $