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
Groups
  • AmeriGEOSS
  • National Provider
  • North America
Tags
  • amerigeo
  • amerigeoss
  • ckan
  • geo
  • geoss
  • national
  • north-america
  • 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 2025-11-29T17:34:29.719759
metadata_modified 2025-11-29T17:34:29.719764
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 8
title FEASST: Free Energy and Advanced Sampling Simulation Toolkit