### Regression test of NPT ensemble using flat files
### System: Water900
## Reading low temperature result
## Reading high temperature result
## Validating ensemble
Analytical slope of ln(P_2(U, V)/P_1(U, V)): 0.01309088, -2.34968083
Trajectory 1 equilibration: First 104 frames (10.4% of trajectory) discarded for burn-in.
Trajectory 1 decorrelation: 127 frames (14.2% of equilibrated trajectory) discarded for decorrelation.
Trajectory 1 tails (cut = 0.10%): 3 frames (0.39% of equilibrated and decorrelated trajectory) were cut
After equilibration, decorrelation and tail pruning, 76.62% (767 frames) of original Trajectory 1 remain.
Trajectory 2 equilibration: First 98 frames (9.8% of trajectory) discarded for burn-in.
Trajectory 2 decorrelation: 188 frames (20.8% of equilibrated trajectory) discarded for decorrelation.
Trajectory 2 tails (cut = 0.10%): 4 frames (0.56% of equilibrated and decorrelated trajectory) were cut
After equilibration, decorrelation and tail pruning, 71.03% (711 frames) of original Trajectory 2 remain.
Overlap is 89.8% of trajectory 1 and 85.1% of trajectory 2.
A rule of thumb states that a good overlap can be expected when choosing state
points separated by about 2 standard deviations.
For the current trajectories, dT = 10.0, and dP = 100.0,
with standard deviations sig1 = [183.6, 0.02], and sig2 = [192.2, 0.01].
According to the rule of thumb, given point 1, the estimate is dT = 8.1, dP = 324.4, and
                                given point 2, the estimate is dT = 8.2, dP = 349.8.
Rule of thumb estimates that (dT,dP) = (8.1,337.1) would be optimal (currently, (dT,dP) = (10.0,100.0))
Computing log of partition functions using pymbar.BAR...
Using 533.61803 for log of partition functions as computed from BAR.
Uncertainty in quantity is 0.05650.
Assuming this is negligible compared to sampling error at individual points.
Computing the maximum likelihood parameters
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Maximum Likelihood Analysis (analytical error)
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Free energy
    509.42879 +/- 27.72484
Estimated slope                  |  True slope
    0.009271  +/- 0.000576       |  0.013091 
    (6.63 quantiles from true slope)
    -6.500089 +/- 0.411528       |  -2.349681
    (10.09 quantiles from true slope)
Estimated dT                     |  True dT
    7.1    +/- 0.4               |  10.0  
Estimated dP                     |  True estimated dP
    272.1  +/- 17.2              |  98.3  
==================================================
Computing bootstrapped maximum likelihood parameters
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Maximum Likelihood Analysis (bootstrapped error)
==================================================
Free energy
    509.42879 +/- 9.14737
Estimated slope                  |  True slope
    0.009271  +/- 0.000248       |  0.013091 
    (15.39 quantiles from true slope)
    -6.500089 +/- 0.075347       |  -2.349681
    (55.08 quantiles from true slope)
Estimated dT                     |  True dT
    7.1    +/- 0.2               |  10.0  
Estimated dP                     |  True estimated dP
    272.1  +/- 3.2               |  98.3  
==================================================
Calculated slope is (15.4, 55.1) quantiles from the true slope
