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Assessing Generic Collective Variables for Determining Reaction Rates in Metadynamics Simulations
Christopher D Fu1, Luiz F L Oliveira1, Jim Pfaendtner1
1Department of Chemical Engineering, University of Washington , Seattle, Washington 98195, United States.
Journal of Chemical Theory and Computation
|February 18, 2017
Summary
Choosing collective variables for metadynamics simulations is challenging. This study shows generic collective variables can accurately determine reaction rates and improve simulation efficiency.
Area of Science:
- Computational chemistry
- Molecular dynamics simulations
Background:
- Metadynamics simulations require careful selection of collective variables (CVs) for biasing, often demanding significant system-specific intuition.
- This selection process is a persistent challenge, hindering the broader application of metadynamics.
Purpose of the Study:
- To investigate the efficacy of generic collective variables in metadynamics simulations for determining reaction rates.
- To assess the simulation efficiency gains offered by these generic CVs compared to traditional methods.
Main Methods:
- Simulated two distinct reacting systems using the infrequent metadynamics method.
- Employed two types of generic collective variables: SPRINT coordinates and collective variable-driven hyperdynamics.
- Biased these generic CVs to recover reaction rates.
Main Results:
- Both SPRINT coordinates and collective variable-driven hyperdynamics successfully reproduced the reaction rates for the studied systems.
- The use of these generic CVs enhanced simulation efficiency compared to typical, system-specific CVs.
Conclusions:
- Generic collective variables, constructible with basic system knowledge, can effectively replace complex, intuition-based CVs in metadynamics.
- These generic approaches offer a more accessible and efficient pathway for calculating reaction rates in molecular simulations.
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