An iterative combination of transition interface sampling and neural network training computes converged committor functions for high-barrier molecular transitions.
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Virtual Interface Exchange approximates the reweighted path ensemble from rejected pathways in a single TPS run to yield free energy and committor landscapes.
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Understanding Reaction Mechanisms from Start to Finish
An iterative combination of transition interface sampling and neural network training computes converged committor functions for high-barrier molecular transitions.
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Approximating Free Energy and Committor Landscapes in Standard Transition Path Sampling using Virtual Interface Exchange
Virtual Interface Exchange approximates the reweighted path ensemble from rejected pathways in a single TPS run to yield free energy and committor landscapes.