### Regression test of muVT ensemble using flat files
### System: DifluoromethaneGCMC
## 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
Trajectory 1 equilibration: First 92 frames (9.2% of trajectory) discarded for burn-in.
Trajectory 1 decorrelation: 41 frames (4.5% of equilibrated trajectory) discarded for decorrelation.
Trajectory 1 tails (cut = 0.10%): 2 frames (0.23% of equilibrated and decorrelated trajectory) were cut
After equilibration, decorrelation and tail pruning, 86.51% (866 frames) of original Trajectory 1 remain.
Trajectory 2 equilibration: First 11 frames (1.1% of trajectory) discarded for burn-in.
Trajectory 2 decorrelation: 0 frames (0.0% of equilibrated trajectory) discarded for decorrelation.
Trajectory 2 tails (cut = 0.10%): 2 frames (0.20% of equilibrated and decorrelated trajectory) were cut
After equilibration, decorrelation and tail pruning, 98.70% (988 frames) of original Trajectory 2 remain.
Overlap is 74.1% of trajectory 1 and 57.1% 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 = 325.0 and sig2 = 411.8.
According to the rule of thumb, given T1, a good dT is dT = 4.6, and
                                given T2, a good dT is dT = 3.8.
Rule of thumb estimates that dT = 4.2 would be optimal (currently, dT = 5.0)
Computing log of partition functions using pymbar.BAR...
Using -20.70310 for log of partition functions as computed from BAR.
Uncertainty in quantity is 0.06471.
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
    -18.55101 +/- 1.38546
Estimated slope                  |  True slope
    0.005874  +/- 0.000453       |  0.006572 
    (1.54 quantiles from true slope)
Estimated dT                     |  True dT
    4.5    +/- 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
    -21.02630 +/- 1.18298
Estimated slope                  |  True slope
    0.006634  +/- 0.000374       |  0.006572 
    (0.16 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
    -21.02630 +/- 1.23403
Estimated slope                  |  True slope
    0.006634  +/- 0.000386       |  0.006572 
    (0.16 quantiles from true slope)
Estimated dT                     |  True dT
    5.0    +/- 0.3               |  5.0   
==================================================
Calculated slope is 0.2 quantiles from the true slope
