Cantera models chemical kinetics, thermodynamics and transport, with reactor networks, flame simulations and sensitivity analysis tools.
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Tag: chemistry
Nucleus – browse the chemical elements
Nuclues gives you the ability to view the periodic table of the elements, as well as a variety of properties for each element,
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OpenChrom – software for chromatography, spectrometry and spectroscopy
OpenChrom is software for chromatography, spectrometry and spectroscopy. Data from different systems can be imported and analyzed.
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JChemPaint is a chemical 2D structure editor
JChemPaint (or JCP for short) is the editor and viewer for 2D chemical structures developed using the Chemistry Development Kit (CDK).
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ChemCanvas – 2D chemical drawing tool
ChemCanvas is a chemical drawing tool. You can draw organic chemical structures and reactions very easily and quickly.
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multiElement – alternative versions of the periodic table of chemical elements
multiElement offers complete encyclopedic information about each chemical element.
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P-Table – terminal TUI scientific program
P-Table is a beautiful TUI periodic table for Linux terminals coded in C with no extra dependencies.
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periodic-table-cli is an interactive periodic table of elements app for the console
The periodic table, in chemistry, is the organized array of all the chemical elements in order of increasing atomic number.
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Orac – OpenMP/MPI molecular dynamics engine to simulate solvated biomolecules
The ORAC engine is a FORTRAN suite to simulate at the atomistic level complex biosystems.
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OpenMM – high-performance toolkit for molecular simulation
OpenMM is a high-performance toolkit for molecular simulation. It’s written mostly in the C++ programming language.
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MDynaMix – general purpose molecular dynamics
MDynaMix is a general purpose molecular dynamics code for simulations of mixtures of either rigid or flexible molecules.
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LAMMPS – classical molecular dynamics simulator
LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It’s written in C++ and is open source.
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tomviz – processing, visualization, and analysis of 3D tomographic data
The Tomviz project is a cross platform, open source application for the processing, visualization, and analysis of 3D tomographic data.
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GROMACS – versatile package to perform molecular dynamics
GROMACS is a molecular dynamics simulator, with building and analysis tools. It’s a versatile package to perform molecular dynamics.
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Psi4 – quantum chemistry software package
Psi4 is a suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations.
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GAMESS – ab initio molecular electronic structure software
The General Atomic and Molecular Electronic Structure System (GAMESS) is a free and open source general ab initio quantum chemistry package.
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MPQC – Massively Parallel Quantum Chemistry software
MPQC (Massively Parallel Quantum Chemistry Program) is software that computes properties of atoms and molecules from first principles.
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NWChem – chemistry software
NWChem is an ab initio computational chemistry software package that is suitable to perform complex calculations on molecular structure.
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Avogadro – advanced molecule editor and visualizer
Avogadro is an advanced open source molecular editor designed for cross-platform use in computational chemistry, and other areas.
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PyMOL – molecular visualization system software
PyMOL is a molecular graphics system designed for real-time visualization and molecular graphics images and animations.
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