Molecular Dynamics Overview Molecular dynamics (MD) simulation computationally models the time evolution of molecular systems by integrating Newton's equations of motion. This skill covers two complementary tools: OpenMM ( https://openmm.org/ ): High-performance MD simulation engine with GPU support, Python API, and flexible force field support MDAnalysis ( https://mdanalysis.org/ ): Python library for reading, writing, and analyzing MD trajectories from all major simulation packages Installation: conda install -c conda-forge openmm mdanalysis nglview

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pip install openmm mdanalysis When to Use This Skill Use molecular dynamics when: Show more