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.

Data and Resources

Field Value
accessLevel public
accrualPeriodicity irregular
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identifier 5D00D811BC74B453E0531A570681BC861875
landingPage https://pages.nist.gov/feasst
language {en}
license https://www.nist.gov/open/license
modified 2017-11-02
programCode {006:045}
publisher National Institute of Standards and Technology
resource-type Dataset
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theme {"Physics: Thermodynamics","Mathematics and Statistics: Numerical methods and software","Materials : Modeling and computational material science","Chemistry: Theoretical chemistry and modeling","Chemistry: Chemical thermodynamics and chemical properties","Manufacturing: Biomanufacturing","Mathematics and Statistics: Modeling and simulation research","Nanotechnology: Nanomaterials","Physics: Biological physics"}
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • amerigeo
  • amerigeoss
  • c_
  • ckan
  • flat-histogram
  • free-energy
  • geo
  • geoss
  • molecular-simulation
  • monte-carlo
  • national
  • north-america
  • python
  • united-states
isopen False
license_id other-license-specified
license_title other-license-specified
maintainer Harold Hatch
maintainer_email harold.hatch@nist.gov
metadata_created 2025-11-21T00:04:59.662188
metadata_modified 2025-11-21T00:04:59.662191
notes 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.
num_resources 2
num_tags 14
title FEASST: Free Energy and Advanced Sampling Simulation Toolkit