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molecular-dynamics

Runs and analyzes molecular dynamics simulations using OpenMM and MDAnalysis. Covers system preparation with PDBFixer and OpenFF/GAFF2, force field choice (AMBER14, CHARMM36m, ff19SB), energy minimization, NVT/NPT equilibration, production MD, and trajectory analysis (RMSD, RMSF, protein-ligand contacts). Use when simulating a protein or protein-ligand system on GPU, assessing how a mutation affects protein dynamics, characterizing ligand binding mode, quantifying per-residue flexibility, or modeling membrane proteins and disordered proteins. Not for GROMACS or NAMD workflows, which the skill lists only as alternatives.
Category: chemistry-and-drug-discovery · License: MIT · Version: 1.1

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Install

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When to use it

Runs and analyzes molecular dynamics simulations using OpenMM and MDAnalysis. Covers system preparation with PDBFixer and OpenFF/GAFF2, force field choice (AMBER14, CHARMM36m, ff19SB), energy minimization, NVT/NPT equilibration, production MD, and trajectory analysis (RMSD, RMSF, protein-ligand contacts). Use when simulating a protein or protein-ligand system on GPU, assessing how a mutation affects protein dynamics, characterizing ligand binding mode, quantifying per-residue flexibility, or modeling membrane proteins and disordered proteins. Not for GROMACS or NAMD workflows, which the skill lists only as alternatives.

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Full playbook

Read SKILL.md for the complete workflow, references and any scripts. The agent installer copies the full skill folder.