Directory description:
Scripts- Simulation and post-simulation analysis files
IOCTANE_REFPROP- REFPROP data for isooctane
Ethane- Ethane simulation input files and results
C3H8- Propane simulation input files and results
Currently the scripts in Ethane are for simulating 200 different epsilon/sigma parameter sets using a Mie lambda-6 potential. These parameter sets are determined using Markov Chain Monte Carlo.
The Green-Kubo analysis uses bootstrapping to assign uncertainties. These uncertainties account for both the fitting of the Green-Kubo integral as well as the uncertainty in the force field parameters.
nAlkanes_BayesianSaturatedViscosity is the script that should be used to simulate all n-alkanes larger than ethane.
eps_sig_lam_MCMC are the epsilon, sigma, lambda sets for each interaction site (CH3, CH2, CH, C) as determined with a Bayesian Markov Chain Monte Carlo approach.