### Regression test of muVT ensemble using flat files
### System: GenericMuVT
## Reading first result
## Reading second result
## Validating ensemble
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# WARNING: Support for muVT ensemble is an experimental feature under current #
#          development. You can help us to improve it by reporting errors     #
#          at https://github.com/shirtsgroup/physical_validation              #
#          Thank you!                                                         #
###############################################################################
Analytical slope of ln(P_2(U - \sum \mu N)/P_1(U - \sum \mu N)): 0.00657226
Equilibration, decorrelation and tail pruning was skipped on user request. Note that if the provided trajectory is statistically correlated, the results of the physical validation checks might be invalid.
Equilibration, decorrelation and tail pruning was skipped on user request. Note that if the provided trajectory is statistically correlated, the results of the physical validation checks might be invalid.
Overlap is 95.2% of trajectory 1 and 60.9% of trajectory 2.
A rule of thumb states that a good overlap is found when dT/T = (2*kB*T)/(sig),
where sig is the standard deviation of the energy distribution.
For the current trajectories, dT = 5.0, sig1 = 331.2 and sig2 = 416.5.
According to the rule of thumb, given T1, a good dT is dT = 4.5, and
                                given T2, a good dT is dT = 3.7.
Rule of thumb estimates that dT = 4.1 would be optimal (currently, dT = 5.0)
Computing log of partition functions using pymbar.BAR...
Using -20.54452 for log of partition functions as computed from BAR.
Uncertainty in quantity is 0.06448.
Assuming this is negligible compared to sampling error at individual points.
Computing linear fit parameters (for plotting / comparison)
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Linear Fit Analysis (analytical error)
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Free energy
    -18.27102 +/- 1.26277
Estimated slope                  |  True slope
    0.005835  +/- 0.000410       |  0.006572 
    (1.80 quantiles from true slope)
Estimated dT                     |  True dT
    4.4    +/- 0.3               |  5.0   
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Computing the maximum likelihood parameters
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Maximum Likelihood Analysis (analytical error)
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Free energy
    -21.16918 +/- 1.04793
Estimated slope                  |  True slope
    0.006629  +/- 0.000330       |  0.006572 
    (0.17 quantiles from true slope)
Estimated dT                     |  True dT
    5.0    +/- 0.3               |  5.0   
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Computing bootstrapped maximum likelihood parameters... [0/3]
Computing bootstrapped maximum likelihood parameters... [1/3]
Computing bootstrapped maximum likelihood parameters... [2/3]
Computing bootstrapped maximum likelihood parameters... [3/3]
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Maximum Likelihood Analysis (bootstrapped error)
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Free energy
    -21.16918 +/- 0.87357
Estimated slope                  |  True slope
    0.006629  +/- 0.000259       |  0.006572 
    (0.22 quantiles from true slope)
Estimated dT                     |  True dT
    5.0    +/- 0.2               |  5.0   
==================================================
Calculated slope is 0.2 quantiles from the true slope
