Skip to content

Latest commit

 

History

History
4 lines (3 loc) · 425 Bytes

README.md

File metadata and controls

4 lines (3 loc) · 425 Bytes

GCTMMC_ads_isotherm_toolkit

This toolkit is designed to analyze the output of "grand canonical transition matrix Monte Carlo" (GCTMMC) simulations for the adsorption of molecules within zeolites. The GCTMMC software is "The Free Energy and Advanced Sampling Simulation Toolkit' (FEASST) designed by NIST-[https://pages.nist.gov/feasst/]

The thermodyanmics is followed from-[https://pubs.acs.org/doi/abs/10.1021/jp400480q]