Individual skill
qmmm-adaptive
QM/MM hybrid simulations with adaptive sampling for enzyme mechanisms and reaction dynamics. Combines quantum mechanics (reactive center) with molecular mechanics (protein/solvent) for accurate transition state and reaction pathway calculations. Supports metadynamics, umbrella sampling, and accelerated MD for enhanced conformational sampling.
skills/qmmm_adaptive/SKILL.md
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# QM/MM Adaptive Dynamics Simulations
## Overview
QM/MM (Quantum Mechanics/Molecular Mechanics) hybrid simulations enable accurate computational investigation of enzyme mechanisms, chemical reactions in biological environments, and reaction pathways. This skill combines quantum mechanical accuracy for reactive regions with classical force fields for the surrounding protein and solvent, enabling study of phenomena inaccessible to pure classical or pure quantum approaches.
Adaptive sampling techniques (metadynamics, umbrella sampling, accelerated MD) overcome energy barriers and efficiently explore reaction coordinates, making QM/MM practical for computational drug discovery and enzyme engineering.
## Core Capabilities
### 1. QM/MM Setup and Equilibration
**Hybrid System Preparation:**
