Individual skill
openmm
OpenMM molecular dynamics engine for protein and ligand simulations. Run NVE/NVT/NPT ensembles, compute free energies, analyze dynamics. Supports AMBER, CHARMM, OPLS force fields and GPU acceleration. For classical MD with periodic systems, use ase. For quick quantum chemistry, use mopac.
skills/openmm/SKILL.md
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# OpenMM Molecular Dynamics Engine
## Overview
OpenMM is a toolkit for molecular simulation, particularly suited for biomolecular systems (proteins, ligands, membranes). This skill provides computational investigation capabilities for protein dynamics, ligand binding exploration, conformational sampling, and free energy calculations. OpenMM supports GPU acceleration for high-performance simulations and multiple force fields (AMBER, CHARMM, OPLS).
## Core Capabilities
### 1. Protein Dynamics Simulation
**Basic MD Run:**
Simulate protein motion in explicit solvent:
