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  "version": "1.0.0",
  "doi": "doi:10.18434/mds2-2785",
  "title": "tmmc-lnpy:  A python package to analyze Transition Matrix Monte Carlo lnPi data.\n",
  "contactPoint": {
    "fn": "William P. Krekelberg",
    "hasEmail": "mailto:william.krekelberg@nist.gov"
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  "modified": "2022-09-13",
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  "description": [
    "A python package to analyze ``lnPi`` data from Transition Matrix Monte Carlo\n(TMMC) simulation.  The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of thermodynamic\nproperties.  Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to provide\nthermodynamic 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\n* Segmenting ``lnPi`` (to identify unique phases)\n* Containers for interacting with several values of  ``lnPi`` in a vectorized way.\n* Calculating thermodynamic properties from these containers\n* Calculating limits of stability, and phase equilibrium"
  ],
  "keyword": [
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    "Molecular simulation",
    "Data analysis",
    "Transition Matrix Monte Carlo",
    "Statistical mechanics"
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  "theme": [
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    "Chemistry: Chemical thermodynamics and chemical properties"
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  "publisher": {
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  "annotated": "2022-10-07T19:39:51.071314",
  "revised": "2022-10-07T19:39:51.071314",
  "issued": null,
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