Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

• URL: http://arxiv.org/abs/2302.08757v2
• Date: Wed, 22 Mar 2023 09:54:23 GMT
• Title: Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange
• Authors: Sebastian Falkner, Alessandro Coretti and Christoph Dellago
• Abstract summary: We propose a new approach to simulate rare events caused by transitions between long-lived states. The scheme substantially enhances the efficiency of the transition path sampling simulations. It yields information on thermodynamics, kinetics and reaction coordinates of molecular processes without distorting their dynamics.
• Score: 71.49868712710743
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The computer simulation of many molecular processes is complicated by long time scales caused by rare transitions between long-lived states. Here, we propose a new approach to simulate such rare events, which combines transition path sampling with enhanced exploration of configuration space. The method relies on exchange moves between configuration and trajectory space, carried out based on a generalized ensemble. This scheme substantially enhances the efficiency of the transition path sampling simulations, particularly for systems with multiple transition channels, and yields information on thermodynamics, kinetics and reaction coordinates of molecular processes without distorting their dynamics. The method is illustrated using the isomerization of proline in the KPTP tetrapeptide.

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