Software and validation for adding autodifferentiable geometric restraints to ABF-family enhanced sampling simulations, recovering unbiased free energies and accelerating convergence.
Understanding atomic-scale behavior of liquid crystals at aqueous interfaces
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Autodifferentiable Geometric Restraints for Enhanced Sampling Simulations with Classical and Machine Learned Force Fields
Software and validation for adding autodifferentiable geometric restraints to ABF-family enhanced sampling simulations, recovering unbiased free energies and accelerating convergence.