Validation test driver illustrating application of MBAR to a set of harmonic oscillators, for which free energy differences and expectations can be computed analytically.
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harmonic-oscillators.py- test driver for harmonic oscillators covering all of the main functionality of MBAR -
harmonic-oscillators.sample_output- sample output from harmonic-oscillators.py with seed(0) line uncommented to produce deterministic output -
harmonic-oscillators-distribution.py- test driver showing the consistency of free energies and entropies error estimates from the normal distribution -
harmonic-oscillators-distribution.sample_output- sample output of the corresponding test driver. -
cumulative_probability_comparison_curves.pdf- graphical outout of harmonic-oscillators-distribution.py -
oscillators.pdf- figure illustrating standard harmonic oscillator test program -
oscillators.m- Matlab script to generate oscillators.pdf