{
    "identifier": "ark:\/88434\/mds2-2785",
    "accessLevel": "public",
    "contactPoint": {
        "hasEmail": "mailto:[email protected]",
        "fn": "William P. Krekelberg"
    },
    "programCode": [
        "006:045"
    ],
    "landingPage": "",
    "title": "tmmc-lnpy:  A python package to analyze Transition Matrix Monte Carlo lnPi data.",
    "description": "A python package to analyze ``lnPi`` data from Transition Matrix Monte Carlo(TMMC) simulation.  The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of thermodynamicproperties.  Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to providethermodynamic information at a different chemical potential.  The python package``tmmc-lnpy`` provides a wide array of routines to analyze ``lnPi`` data.  These include:* Reweighting to arbitrary chemical potential* Segmenting ``lnPi`` (to identify unique phases)* Containers for interacting with several values of  ``lnPi`` in a vectorized way.* Calculating thermodynamic properties from these containers* Calculating limits of stability, and phase equilibrium",
    "language": [
        "en"
    ],
    "distribution": [
        {
            "accessURL": "https:\/\/github.com\/usnistgov\/tmmc-lnpy",
            "title": "tmmc-lnpy:  A python package to analyze Transition Matrix Monte Carlo lnPi data."
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2785\/README.pdf",
            "mediaType": "application\/pdf",
            "title": "README"
        }
    ],
    "bureauCode": [
        "006:55"
    ],
    "modified": "2022-09-13 00:00:00",
    "publisher": {
        "@type": "org:Organization",
        "name": "National Institute of Standards and Technology"
    },
    "theme": [
        "Chemistry:Theoretical chemistry and modeling",
        "Chemistry:Chemical thermodynamics and chemical properties"
    ],
    "keyword": [
        "Python",
        "Molecular simulation",
        "Data analysis",
        "Transition Matrix Monte Carlo",
        "Statistical mechanics"
    ]
}