### Regression test of NVT ensemble using flat files
### System: Water900
## Reading low temperature result
## Reading high temperature result
## Validating ensemble
Analytical slope of ln(P_2(E)/P_1(E)): 0.01309088
Trajectory 1 equilibration: First 49 frames (4.9% of trajectory) discarded for burn-in.
Trajectory 1 decorrelation: 92 frames (9.7% 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, 85.71% (858 frames) of original Trajectory 1 remain.
Trajectory 2 equilibration: First 102 frames (10.2% of trajectory) discarded for burn-in.
Trajectory 2 decorrelation: 9 frames (1.0% of equilibrated trajectory) discarded for decorrelation.
Trajectory 2 tails (cut = 0.10%): 2 frames (0.22% of equilibrated and decorrelated trajectory) were cut
After equilibration, decorrelation and tail pruning, 88.71% (888 frames) of original Trajectory 2 remain.
Overlap is 44.8% of trajectory 1 and 59.7% 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 = 10.0, sig1 = 218.1 and sig2 = 222.4.
According to the rule of thumb, given T1, a good dT is dT = 6.8, and
                                given T2, a good dT is dT = 7.1.
Rule of thumb estimates that dT = 6.9 would be optimal (currently, dT = 10.0)
Computing log of partition functions using pymbar.BAR...
Using 376.39150 for log of partition functions as computed from BAR.
Uncertainty in quantity is 0.08022.
Assuming this is negligible compared to sampling error at individual points.
Computing linear fit parameters (for plotting / comparison)
==================================================
Linear Fit Analysis (analytical error)
==================================================
Free energy
    422.12989 +/- 46.85764
Estimated slope                  |  True slope
    0.014682  +/- 0.001629       |  0.013091 
    (0.98 quantiles from true slope)
Estimated dT                     |  True dT
    11.2   +/- 1.2               |  10.0  
==================================================
Computing the maximum likelihood parameters
==================================================
Maximum Likelihood Analysis (analytical error)
==================================================
Free energy
    410.46073 +/- 28.29492
Estimated slope                  |  True slope
    0.014264  +/- 0.000983       |  0.013091 
    (1.19 quantiles from true slope)
Estimated dT                     |  True dT
    10.9   +/- 0.8               |  10.0  
==================================================
Calculated slope is 1.2 quantiles from the true slope
