Table 1 Parameters and statistics for A3-gold adsorption free energy estimates.

From: Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets

Dataset

A

B

C

D

parameters

Alpha

0.5

0.5

0.5

0.7

mulBase

3

2.4

2.6

4

LOD

5.5

5.5

5.5

9

nlsEr

3

2

3

3

Mean

Samples

171

48

79

47

ΔGMN

49.46

47.85

42.92

85.12

Gamma

ΔGGA

16.67

16.84

16.79

16.78

Shape

4.198

4.42

5.11

3.968

Rate

0.019

0.023

0.039

0.015

DKS

0.037

0.069

0.059

0.086

P

0.976

0.96

0.93

0.853

Norm

ΔGFD

−5140

−4431

−1532

−8619

Mean

219

195

132

268

Sd

104

96

58

133

DKS

0.069

0.11

0.091

0.113

P

0.397

0.62

0.49

0.546

Prob

0.017

0.02

0.011

0.022

  1. DKS is the Kolmogorov–Smirnov test statistic; P is the P-value representing the likelihood of observing the test statistic; Prob is the probability of taking a negative work value.
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