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
Resources
| Name |
Format |
Description |
Link |
|
33 |
README.pdf |
https://data.nist.gov/od/ds/mds2-2785/README.pdf |
|
0 |
|
https://github.com/usnistgov/tmmc-lnpy |
Tags
- statistical-mechanics
- transition-matrix-monte-carlo
- molecular-simulation
- python
- data-analysis