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Research Article| May 24 2022

OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics

Special Collection: Slow Dynamics

Jianming Cui;

Jianming Cui

1

Department of Chemical Engineering, The Pennsylvania State University

, University Park, Pennsylvania 16802,

USA

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Kristen A. Fichthorn

0000-0002-4256-714X

Kristen A. Fichthorn ^a)

1

Department of Chemical Engineering, The Pennsylvania State University

, University Park, Pennsylvania 16802,

USA

2

Department of Physics, The Pennsylvania State University

, University Park, Pennsylvania 16802,

USA

^a)Author to whom correspondence should be addressed: fichthorn@psu.edu

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Author & Article Information

^a)Author to whom correspondence should be addressed: fichthorn@psu.edu

Note: This paper is part of the JCP Special Topic on Slow Dynamics.

J. Chem. Phys. 156, 204107 (2022)

https://doi.org/10.1063/5.0088521

CHORUS

Accelerated molecular-dynamics (MD) simulations based on hyperdynamics (HD) can significantly improve the efficiency of MD simulations of condensed-phase systems that evolve via rare events. However, such simulations are not generally easy to apply since appropriate boosts are usually unknown. In this work, we developed a method called OptiBoost to adjust the value of the boost in HD simulations based on the bond-boost method. We demonstrated the OptiBoost method in simulations on a cosine potential and applied it in three different systems involving Ag diffusion on Ag(100) in vacuum and in ethylene glycol solvent. In all cases, OptiBoost was able to predict safe and effective values of the boost, indicating that the OptiBoost protocol is an effective way to advance the applicability of HD simulations.

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© 2022 Author(s). Published under an exclusive license by AIP Publishing.

2022

Author(s)

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