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@pabloferz pabloferz released this 12 Aug 13:57
· 165 commits to main since this release
v0.3.0
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Learn about vigilant mode.

This new release includes usability enhancements, bugfixes and improvements over these previously existing methods:

  • ABF
  • ANN
  • FUNN
  • Harmonic biasing
  • Umbrella integration
  • Metadynamics
  • Forward Flux Sampling

And these new sampling methods:

  • CFF
  • SpectralABF
  • Well-tempered Metadynamics

ASE is now a supported backend which brings integration with many MD and QM/MM code bases including LAMMPS, CP2K, Quantum Espresso, VASP, among many others.

Other important key additions, include:

  • A new interface to allow running enhanced sampling simulations on multiple GPUs. For instance, different windows in UmbrellaIntegration can be sampled in parallel on different GPUs, the same is the case for multiple replicas for most sampling methods in PySAGES.
  • Many example scripts and Google Colab notebooks have been added as introductory resources to PySAGES.
  • A user interface to easily analyze the results of a sampling run, enabling users to easily obtain Free Energy profiles.
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