Data provided by National Institute of Standards and Technology
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 thermodynamic
properties. Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to provide
thermodynamic 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
About this Dataset
Updated: 2026-09-19
Metadata Last Updated:
2022-09-13 00:00:00
Date Created:
N/A
Data Provided by:
Dataset Owner:
N/A
| 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 thermodynamic properties. Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to provide thermodynamic 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 |
| Modified | 2022-09-13 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Python , Molecular simulation , Data analysis , Transition Matrix Monte Carlo , Statistical mechanics |
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"title": "tmmc-lnpy: A python package to analyze Transition Matrix Monte Carlo lnPi data.\n",
"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:\n\n* 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\n\n",
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