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Related Experiment Video

Updated: Jan 13, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Hybrid Monte Carlo metadynamics (hybridMC-MetaD).

Charlotte Shiqi Zhao1, Sun-Ting Tsai1, Sharon C Glotzer1,2

  • 1Department of Chemical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA.

The Journal of Chemical Physics
|January 12, 2026
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Summary
This summary is machine-generated.

We introduce hybridMC-MetaD, a novel algorithm combining Hybrid Monte Carlo (hybridMC) and well-tempered metadynamics. This method enables simulations using non-differentiable collective variables, accelerating rare event discovery in molecular dynamics.

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Area of Science:

  • Computational chemistry and physics
  • Statistical mechanics
  • Materials science

Background:

  • Metadynamics simulations often require differentiable collective variables (CVs), limiting their application.
  • Rare events in molecular dynamics (MD) simulations are challenging to study due to their low probability.

Purpose of the Study:

  • To develop and demonstrate a new algorithm, hybridMC-MetaD, that integrates Hybrid Monte Carlo (hybridMC) with well-tempered metadynamics.
  • To enable the use of non-differentiable CVs in metadynamics simulations for enhanced flexibility and applicability.
  • To accelerate the study of rare events and calculate free energy barriers in complex systems.

Main Methods:

  • Integration of the Hybrid Monte Carlo (hybridMC) algorithm with well-tempered metadynamics to create the hybridMC-MetaD algorithm.
  • Application of hybridMC-MetaD to five rare event examples in MD simulations: model potential system, argon condensation, nearly hard sphere crystallization, nearly hard bipyramid crystallization, and colloidal suspension.
  • Utilizing non-differentiable CVs to bias transitions, which is not feasible with conventional MD simulations.

Main Results:

  • Successfully demonstrated the application of hybridMC-MetaD to simulate rare events using non-differentiable CVs across all five test cases.
  • Observed significant acceleration of phase transitions and calculated free energy barriers using the new method.
  • Reported the free energy surface for the crystallization of the nearly hard bipyramid system, driven by entropy, for the first time.

Conclusions:

  • The hybridMC-MetaD scheme effectively reduces the complexity and increases the accessibility of metadynamics simulations.
  • This novel algorithm broadens the applicability of metadynamics, particularly for systems involving non-differentiable collective variables.
  • The hybridMC-MetaD algorithm is expected to foster greater interest and broader applications of metadynamics in scientific research.