openmm/openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

What it solves

OpenMM is a high-performance toolkit for molecular simulation, providing a flexible and open environment for running simulations either as a standalone application or as a library integrated into custom code.

How it works

It functions as a molecular dynamics library that leverages high-performance computing, specifically optimized for recent GPUs, to execute simulations. It allows users to define custom forces and integrators to maintain flexibility in how simulations are conducted.

Who it’s for

It is designed for researchers and developers in the fields of molecular simulation and computational chemistry/biology who need a high-performance, extensible toolkit.

Highlights

  • High performance on modern GPUs
  • Extreme flexibility via custom forces and integrators
  • Available as both a standalone application and a library
  • Open-source with comprehensive documentation and API references for Python and C++

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