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PLUMED-JAX: GPU-native enhanced sampling for atomistic simulations
We present PLUMED-JAX, an AI-assisted adaptation of selected PLUMED collective variables, umbrella sampling, and metadynamics for JAX-based atomistic simulations, developed using gpt-6.1-sol with reasoning effort set to high within the Codex harness. Integration with JAX-MD supports compiled molecul
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