Orac simulates solvated biomolecules using molecular dynamics, with replica exchange, metadynamics and parallel enhanced sampling.
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Category: Scientific
OpenMM – high-performance toolkit for molecular simulation
OpenMM provides programmable molecular simulations with GPU acceleration, custom force expressions, integrators and Python-based workflows.
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MDynaMix – general purpose molecular dynamics
MDynaMix performs molecular dynamics simulations of rigid and flexible molecules, with ensemble controls and solvation free-energy methods.
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LAMMPS – classical molecular dynamics simulator
LAMMPS simulates atomistic and mesoscale materials with many force fields, parallel processing, GPU acceleration and extensible workflows.
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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 for molecular dynamics
GROMACS simulates molecular dynamics for proteins, lipids and other materials, with GPU acceleration, trajectory analysis and MPI support.
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Psi4 – high-accuracy quantum chemistry software
Psi4 performs molecular quantum chemistry calculations with DFT, coupled-cluster methods, geometry optimisation and Python scripting.
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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 program
MPQC carries out massively parallel electronic-structure calculations for molecules and periodic systems using distributed tensor methods.
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NWChem – high-performance computational chemistry software
NWChem supports scalable molecular and materials modelling with DFT, electron correlation, molecular dynamics and QM/MM calculations.
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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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CP2K – quantum chemistry and atomistic simulation software
CP2K simulates molecules, materials and condensed matter using DFT, molecular dynamics, enhanced sampling and scalable parallel methods.
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Open Babel – chemical toolbox software
Open Babel is a chemical toolbox for converting, searching, analysing and manipulating molecular data across a wide range of chemistry formats.
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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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Kalzium – periodic system of the elements
Kalzium is a chemistry application for KDE 5, including a Periodic Table of Elements, chemical reference, chemical equation solver, and more.
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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 – manage local and remote computing jobs
MoleQueue manages local and remote scientific computing jobs with configurable queues, scheduler integration, file transfers, and JSON-RPC.
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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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