FEASST: Free Energy and Advanced Sampling Simulation Toolkit

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods.

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]

[
  "en"
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[
  "Chemistry: Chemical thermodynamics and chemical properties",
  "Chemistry: Theoretical chemistry and modeling",
  "Manufacturing: Biomanufacturing",
  "Materials : Modeling and computational material science",
  "Mathematics and Statistics: Modeling and simulation research",
  "Mathematics and Statistics: Numerical methods and software",
  "Nanotechnology: Nanomaterials",
  "Physics: Biological physics",
  "Physics: Thermodynamics"
]