Gerris is an open source tool for generic numerical simulations of flows, in geometrically complex geometries.
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Search Results for: essential system tools
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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Open Babel – chemical toolbox software
Open Babel is a version of the Babel chemistry file translation program. Convert, analyze, or store data from molecular modeling.
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Gabedit – GUI to computational chemistry packages
Gabedit is a graphical user interface to Gamess-US, Gaussian, Molcas, Molpro, MPQC, PCGamess and Q-Chem computational chemistry packages.
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Jmol – viewer for chemical structures in 3D
Jmol is a Java viewer for three-dimensional chemical structures with features for chemicals, crystals, materials and biomolecules.
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XDrawChem – molecule structure drawing
XDrawChem is a 2D editor for chemical structures and reactions. It mirrors the abilities of the commercial ChemDraw suite.
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MoleQueue – abstract, manage, and coordinate the execution of tasks
MoleQueue is a C++ desktop application for abstracting, managing, and coordinating the execution of tasks.
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BKChem – chemical drawing program
BKChem is a free and open source 2D molecule editor written in Python. It has a wealth of features but is simple to use.
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HexChat – GTK+ IRC client based on XChat
HexChat is an open source, feature-rich, multi-network IRC client based on XChat.It offers a wide range of features.
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Quassel IRC – distributed IRC client
Quassel IRC is a modern, cross-platform, distributed Internet Relay Chat (IRC) client based on the Qt5 framework.
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