OpenMM

OpenMM performs molecular dynamics simulations and provides an extensible, programmable framework for implementing novel force functions, integration algorithms, and simulation protocols for molecular simulation research.

Key Features:

• Extensibility: Enables integration of novel force functions, integration algorithms, and simulation protocols into simulations.
• Cross-platform execution: Executes simulations on both CPUs and GPUs with newly added features compatible across supported hardware.
• Mathematical specification: Allows users to define new functionalities through mathematical descriptions without modifying the core framework.
• Modular distribution: Supports distributing new features independently of the OpenMM core.

Scientific Applications:

• Method development: Development and testing of novel force functions, integration algorithms, and simulation protocols.
• Hardware-accelerated simulation: Running and validating molecular dynamics simulations on CPU and GPU architectures.
• Method dissemination: Enabling distribution and adoption of new simulation methods without altering the core software.

Methodology:

Users implement novel force functions, integration algorithms, and simulation protocols via mathematical descriptions, which OpenMM executes on CPU and GPU hardware with feature compatibility across supported platforms.