OpenMM

Molecular dynamics software

OpenMM
Original author(s)	Peter Eastman
Developer(s)	Stanford University Memorial Sloan Kettering Cancer Center Pompeu Fabra University National Heart, Lung, and Blood Institute
Initial release	January 20, 2010; 14 years ago (January 20, 2010)^[1]

Stable release	8.0.0 / 30 January 2023; 16 months ago (2023-01-30)^[2]

Written in	C++, C, CUDA, Python
Operating system	Linux, macOS, Windows
Platform	Many
Available in	English
Type	Molecular dynamics
License	MIT License LGPL
Website	www.openmm.org

OpenMM is a library for performing molecular dynamics simulations on a wide variety of hardware architectures. First released in January 2010,^[1] it was written by Peter Eastman at the Vijay S. Pande lab at Stanford University. It is notable for its implementation in the Folding@home project's core22 kernel. Core22, also developed at the Pande lab, uses OpenMM to perform protein dynamics simulations on GPUs via CUDA and OpenCL. During the COVID-19 pandemic, a peak of 280,000 GPUs were estimated to be running OpenMM via core22.^[3]

Features

OpenMM has a C++ API as well as a Python wrapper. Developers are able to customize force fields as well as integrators for low-level simulation control. Users who only require high-level control of their simulations can use built-in force fields (consisting of many commonly used force fields) and built in integrators like Langevin, Verlet, Nosé–Hoover, and Brownian.

References

^ ^a ^b "SimTK: OpenMM: Downloads". SimTK. 2020-12-10. Retrieved 2022-09-09.
^ "Release OpenMM 8.0.0 · openmm/openmm". GitHub. 2023-01-31. Retrieved 2023-02-08.
^ Zimmerman, Maxwell I.; Porter, Justin R.; Ward, Michael D.; Singh, Sukrit; Vithani, Neha; Meller, Artur; Mallimadugula, Upasana L.; Kuhn, Catherine E.; Borowsky, Jonathan H.; Wiewiora, Rafal P.; Hurley, Matthew F. D.; Harbison, Aoife M.; Fogarty, Carl A.; Coffland, Joseph E.; Fadda, Elisa; Voelz, Vincent A.; Chodera, John D.; Bowman, Gregory R. (2021-05-24). "SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome". Nature Chemistry. 13 (7). Springer Science and Business Media LLC: 651–659. doi:10.1038/s41557-021-00707-0. ISSN 1755-4330. PMC 8249329.

Computational chemistry software

Cheminformatics

Free software	Avalon Cheminformatics Toolkit Bioclipse Blue Obelisk Chemistry Development Kit ECCE JOELib OELib Open Babel RDKit
Proprietary	Canvas Chemicalize Discovery Studio

Chemical kinetics

Free software	APBS Cantera KPP
Proprietary	Autochem Chemical WorkBench CHEMKIN COSILAB DelPhi Khimera

Molecular modelling
and
visualization

List of molecular graphics systems

Free software	Ascalaph Designer Avogadro BALL Biskit Gabedit Ghemical Jmol Molekel PyMOL QuteMol RasMol
Proprietary	Abalone ACD/ChemSketch Atomistix ToolKit ChemDraw ChemWindow EzMol Gaussian Maestro MarvinSketch MarvinView MODELLER Molecular Operating Environment SAMSON Spartan UCSF Chimera VMD

Molecular docking

List of protein-ligand docking software

Free software	AutoDock AutoDock Vina FlexAID rDock
Proprietary	Glide LeDock Molecular Operating Environment

Molecular dynamics

Free software	CP2K GROMACS LAMMPS OpenMM PLUMED
Proprietary	Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD

Quantum chemistry

List of quantum chemistry and solid-state physics software

Free software	ABINIT ACES (CFOUR) AIMAll BigDFT COLUMBUS CONQUEST CP2K Dalton DIRAC DP code FLEUR FreeON MADNESS MOPAC MPQC NWChem Octopus OpenMolcas PARSEC PSI PyQuante PySCF Quantum ESPRESSO (PWscf) RMG SIESTA VB2000 YAMBO code
Proprietary	ADF AMPAC DMol3 CADPAC CASINO CASTEP CPMD CRUNCH CRYSTAL Firefly GAMESS (UK) GAMESS (US) Gaussian Jaguar MOLCAS MOLPRO ONETEP OpenAtom ORCA PLATO PQS Q-Chem Quantemol Scigress Spartan TeraChem TURBOMOLE VASP WIEN2k XMVB

Skeletal structure drawing

Free software	JChemPaint Molsketch XDrawChem
Proprietary	ACD/ChemSketch BIOVIA Draw ChemDoodle ChemDraw ChemWindow JME Molecule Editor MarvinSketch