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Extend the scope of metadynamics to calculate accurate transition rates between metastable states without requiring prior knowledge of transition states or reaction coordinates.

December 3, 2013Physical Review LettersOpen Access

From Metadynamics to Dynamics

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Extend the scope of metadynamics to calculate accurate transition rates between metastable states without requiring prior knowledge of transition states or reaction coordinates.
Formulated an enhanced sampling approach that applies a history-dependent bias along collective variables capable of distinguishing stable free energy minima.
Applied the method across three distinct molecular model systems to assess escape rates and transition paths relative to long unbiased molecular dynamics benchmarks.
Successfully recovered accurate escape rates from stable minima while preserving the natural state-to-state transition pathways.
Achieved close agreement with long unbiased molecular dynamics trajectories across all three test problems with minimal additional computational cost beyond standard metadynamics.

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Implication

Simulation study demonstrates accurate transition rate calculation between metastable states in molecular systems, highlighting an efficient kinetic extension of metadynamics.

Cite This Study

Tiwary et al. (2013) studied this question.

synapsesocial.com/papers/69d6bccafca0359822aa829e https://doi.org/10.1103/physrevlett.111.230602

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Implication

Simulation study demonstrates accurate transition rate calculation between metastable states in molecular systems, highlighting an efficient kinetic extension of metadynamics.

From Metadynamics to Dynamics

Key Points

Discussion

Implication

Cite This Study

From Metadynamics to Dynamics

Key Points

Discussion

Implication

Cite This Study

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