OpenMD is a molecular dynamics engine for simulating liquids, proteins, nanoparticles, interfaces and other complex systems. It is particularly well suited to models containing particles with orientational degrees of freedom, including point dipoles, coarse-grained assemblies and anisotropic interaction sites.
Simulations are described using OpenMD’s compact metadata language together with initial coordinate and velocity information. The package is aimed at computational research rather than interactive modelling, combining the simulation engine with analysis and conversion utilities for examining the trajectories and properties generated by a run.
This is free and open source software.
Key Features
- Performs classical molecular dynamics simulations for molecular, condensed-matter and materials systems.
- Supports particles with translational and orientational degrees of freedom.
- Models rigid bodies, point dipoles, sticky atoms and coarse-grained assemblies.
- Includes force fields suitable for systems such as proteins, lipids, zeolites and transition metals.
- Provides multiple statistical-mechanical ensembles and energy minimisation methods.
- Supports periodic simulation cells and common non-bonded interaction models.
- Offers electrostatic calculations and specialised treatments for polar and charged systems.
- Runs in parallel using the Message Passing Interface.
- Includes analysis programs for structural, dynamical and thermodynamic properties.
- Provides utilities for converting and processing simulation data.
- Uses a human-readable metadata format to define force fields, components, ensembles and simulation parameters.
- Can be extended and modified for specialised molecular simulation research.
- Force fields can define charges, Lennard-Jones parameters, dipole moments, masses and moments of inertia.
- Includes configurable thermostats, barostats and integration schemes for controlling different simulation ensembles.
Website: github.com/OpenMD/OpenMD
Support:
Developer: OpenMD developers
License: BSD 3-Clause “New” or “Revised” License
OpenMD is written in C++. Learn C++ with our recommended free books and free tutorials.
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