OpenMM is a high-performance toolkit for molecular simulation that combines a flexible programming interface with acceleration for modern computing hardware. It is widely used in computational chemistry, structural biology and biomolecular research.
Unlike molecular dynamics packages centred on a fixed simulation input language, OpenMM provides a programmable environment for defining molecular systems and controlling their behaviour. Researchers can write Python scripts to configure simulations, select integration algorithms and analyse results, or incorporate the underlying libraries into their own applications.
The software offers a high-level application layer for common simulation workflows together with lower-level interfaces for specialised calculations. This makes it suitable for both conventional molecular dynamics studies and research requiring custom forces or integration methods.
OpenMM supports CPU and GPU execution, allowing simulations to take advantage of different hardware platforms.
This is free and open source software.
Key Features
- Performs molecular dynamics simulations of biomolecular and other atomistic systems.
- Provides Python and C++ APIs for constructing and controlling simulations.
- Includes high-level application utilities for preparing systems and running molecular dynamics calculations.
- Supports common biomolecular force fields including AMBER, CHARMM and other established models.
- Offers configurable integrators including Langevin dynamics and Verlet-based methods.
- Allows custom force fields and energy functions to be defined using mathematical expressions.
- Supports custom integrators for implementing specialised simulation algorithms.
- Provides CUDA acceleration for supported NVIDIA GPUs.
- Offers OpenCL acceleration and HIP support for compatible hardware.
- Includes CPU and reference computation platforms.
- Automatically selects an available computation platform or allows explicit platform selection.
- Supports periodic boundary conditions and particle mesh Ewald electrostatics.
- Provides constrained dynamics, energy minimisation and simulation state management.
- Includes reporters for writing trajectories, checkpoints and simulation statistics.
- Supports XML serialisation of molecular systems and simulation objects.
- Offers a plugin architecture for introducing additional forces and computation platforms.
- Supports integration with machine-learning potentials through the wider OpenMM ecosystem.
- Cross-platform support – runs on Linux, macOS, and Windows.
Website: github.com/openmm/openmm
Support:
Developer: OpenMM team
License: MIT License and GNU Lesser General Public License
OpenMM is written in C++ and C. Learn C++ with our recommended free books and free tutorials. Learn C with our recommended free books and free tutorials.
Related Software
| Molecular Dynamics and Simulation Tools | |
|---|---|
| GROMACS | High-performance molecular dynamics simulations and analysis |
| LAMMPS | Classical molecular dynamics for materials and particle modelling |
| OpenMM | GPU-accelerated toolkit for custom molecular simulations |
| Orac | Parallel molecular dynamics for solvated biomolecular systems |
| MDynaMix | Molecular dynamics simulations of rigid and flexible mixtures |
| OpenMD | Molecular dynamics engine for complex materials and liquids |
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