OpenMM – Molecular Dynamics Simulations

OpenMM is an open-source, high-performance toolkit for molecular dynamics (MD) simulations, widely used in computational chemistry and biophysics to simulate the behavior of molecules—especially biomolecules like proteins, DNA, and small ligands.

Key Features

• Runs classical molecular dynamics simulations
• Supports custom forces and integrators
• Compatible with popular force fields (AMBER, CHARMM, etc.)
• Easily integrates with tools like PDB files
• Enables implicit and explicit solvent models

Applications

• Studying protein folding, ligand binding, or conformational changes
• Free energy calculations and thermodynamic sampling
• Developing custom force fields or simulation methods
• Running large-scale, GPU-accelerated simulations

Limitations

• Focused primarily on classical MD (not quantum)