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Code for paper: Hybrid Monte Carlo Metadynamics

In paper, Hybrid Monte Carlo Metadynamics, we introduce a new algorithm that integrates the Hybrid Monte Carlo algorithm with Metadynamics, which we term "hybridMC-MetaD" (hMCMetaD in this git repository).

  • algorithm folder: implementation of hybridMC-MetaD (hMCMetaD) algorithm and an illustrative example on a double-well model system
  • updater folder: implementation of hybridMC-MetaD (hMCMetaD) as a HOOMD-blue custom updater and an example of using it on a hard bipyramid system

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Implementation of the hybridMC-MetaD algorithm and usage examples

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