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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.

About this Dataset

Updated: 2024-02-22
Metadata Last Updated: 2017-11-02
Date Created: N/A
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Data Provided by:
monte carlo
Dataset Owner: N/A

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Title FEASST: Free Energy and Advanced Sampling Simulation Toolkit
Description 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.
Modified N/A
Publisher Name National Institute of Standards and Technology
Contact mailto:harold.hatch@nist.gov
Keywords Monte Carlo , molecular simulation , free energy , flat histogram , C++ , python
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    "accessLevel": "public",
    "contactPoint": {
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        "fn": "Harold Hatch"
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    "landingPage": "https:\/\/pages.nist.gov\/feasst",
    "description": "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.",
    "language": [
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    "title": "FEASST: Free Energy and Advanced Sampling Simulation Toolkit",
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            "format": "A GitHub repository",
            "description": "A git repository containing the C++ and python source code for the FEASST software. This software can be downloaded from GitHub.",
            "title": "feasst"
        },
        {
            "accessURL": "https:\/\/doi.org\/10.18434\/M3S095"
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    "license": "https:\/\/www.nist.gov\/open\/license",
    "bureauCode": [
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    "modified": "2017-11-02",
    "publisher": {
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        "name": "National Institute of Standards and Technology"
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    "accrualPeriodicity": "irregular",
    "theme": [
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        "Chemistry: Chemical thermodynamics and chemical properties",
        "Manufacturing: Biomanufacturing",
        "Mathematics and Statistics: Modeling and simulation research",
        "Nanotechnology: Nanomaterials",
        "Physics: Biological physics"
    ],
    "keyword": [
        "Monte Carlo",
        "molecular simulation",
        "free energy",
        "flat histogram",
        "C++",
        "python"
    ]
}

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