ramess101
commented
6 years ago @msoroush
The MBAR results for isobutane, neopentane, and 2,2,4-trimethylhexane can be found at https://github.com/ramess101/MBAR_GCMC/issues/4
Would it be easy for you to upload the GCMC output for the rest of the branched alkanes?
@msoroush @jpotoff
When determining the VLE properties for the reference force field, MBAR is mathematically equivalent to histogram reweighting.
To demonstrate this, I have created a GitHub repo at https://github.com/ramess101/MBAR_GCMC. The MBAR_GCMC_class.py code results in this figure for n-hexane:
Note that the simulation snapshots of U and N are the n-hexane data that you provided me in Issue #5 at https://github.com/GOMC-WSU/GOMC_Examples/issues/5.
Although it might be advantageous to use MBAR instead of histogram reweighting with increased histogram dimensions, e.g. mixtures, the main reason for this exercise was to demonstrate that we obtain the same results using MBAR as with histogram reweighting. We can now work on extending the MBAR-GCMC class so that it can predict VLE for different force field parameters and so that we can combine simulation data from multiple reference force fields.