Hi,
I've just run g_bar on data from a simulation, and I am having trouble
reconciling the graphical output with the numerical output. The units seem to
be inconsistent.
In particular the numbers under detailed results are in units of kT,
followed by final results in kJ/mole (see below).
However, the graphical output from -o and -oi seem to numerically be
from the kT units list, but the y-axis is labelled in kJ/mole (see atached PDF
files.
Am I missing something here, or is this a bug in the output code?
Warren Gallin
md_0.05.xvg: 0.0 - 2000.0; lambda = 0.050
foreign lambdas: 0.050 (100001 pts) 0.000 (100001 pts) 0.100 (100001 pts)
md_0.1.xvg: 0.0 - 2000.0; lambda = 0.100
foreign lambdas: 0.100 (100001 pts) 0.050 (100001 pts) 0.150 (100001 pts)
md_0.15.xvg: 0.0 - 2000.0; lambda = 0.150
foreign lambdas: 0.150 (100001 pts) 0.100 (100001 pts) 0.200 (100001 pts)
md_0.2.xvg: 0.0 - 2000.0; lambda = 0.200
foreign lambdas: 0.200 (100001 pts) 0.150 (100001 pts) 0.250 (100001 pts)
md_0.25.xvg: 0.0 - 2000.0; lambda = 0.250
foreign lambdas: 0.250 (100001 pts) 0.200 (100001 pts) 0.300 (100001 pts)
md_0.3.xvg: 0.0 - 2000.0; lambda = 0.300
foreign lambdas: 0.300 (100001 pts) 0.250 (100001 pts) 0.350 (100001 pts)
md_0.35.xvg: 0.0 - 2000.0; lambda = 0.350
foreign lambdas: 0.350 (100001 pts) 0.300 (100001 pts) 0.400 (100001 pts)
md_0.4.xvg: 0.0 - 2000.0; lambda = 0.400
foreign lambdas: 0.400 (100001 pts) 0.350 (100001 pts) 0.450 (100001 pts)
md_0.45.xvg: 0.0 - 2000.0; lambda = 0.450
foreign lambdas: 0.450 (100001 pts) 0.400 (100001 pts) 0.500 (100001 pts)
md_0.5.xvg: 0.0 - 2000.0; lambda = 0.500
foreign lambdas: 0.500 (100001 pts) 0.450 (100001 pts) 0.550 (100001 pts)
md_0.55.xvg: 0.0 - 2000.0; lambda = 0.550
foreign lambdas: 0.550 (100001 pts) 0.500 (100001 pts) 0.600 (100001 pts)
md_0.6.xvg: 0.0 - 2000.0; lambda = 0.600
foreign lambdas: 0.600 (100001 pts) 0.550 (100001 pts) 0.650 (100001 pts)
md_0.65.xvg: 0.0 - 2000.0; lambda = 0.650
foreign lambdas: 0.650 (100001 pts) 0.600 (100001 pts) 0.700 (100001 pts)
md_0.7.xvg: 0.0 - 2000.0; lambda = 0.700
foreign lambdas: 0.700 (100001 pts) 0.650 (100001 pts) 0.750 (100001 pts)
md_0.75.xvg: 0.0 - 2000.0; lambda = 0.750
foreign lambdas: 0.750 (100001 pts) 0.700 (100001 pts) 0.800 (100001 pts)
md_0.8.xvg: 0.0 - 2000.0; lambda = 0.800
foreign lambdas: 0.800 (100001 pts) 0.750 (100001 pts) 0.850 (100001 pts)
md_0.85.xvg: 0.0 - 2000.0; lambda = 0.850
foreign lambdas: 0.850 (100001 pts) 0.800 (100001 pts) 0.900 (100001 pts)
md_0.9.xvg: 0.0 - 2000.0; lambda = 0.900
foreign lambdas: 0.900 (100001 pts) 0.850 (100001 pts) 0.950 (100001 pts)
md_0.95.xvg: 0.0 - 2000.0; lambda = 0.950
foreign lambdas: 0.950 (100001 pts) 0.900 (100001 pts) 1.000 (100001 pts)
md_0.xvg: 0.0 - 2000.0; lambda = 0.000
foreign lambdas: 0.000 (100001 pts) 0.050 (100001 pts)
md_1.xvg: 0.0 - 2000.0; lambda = 1.000
foreign lambdas: 1.000 (100001 pts) 0.950 (100001 pts)
Writing histogram to histogram.xvg
Temperature: 300 K
Detailed results in kT (see help for explanation):
lam_A lam_B DG +/- s_A +/- s_B +/- stdev +/-
0.000 0.050 -1.47 0.39 7.65 0.72 8.37 0.64 7.31 1.41
0.050 0.100 -1.34 0.27 7.53 0.48 7.30 0.14 5.98 0.42
0.100 0.150 -0.65 0.26 8.04 0.27 7.71 0.25 7.15 0.36
0.150 0.200 -0.30 0.44 7.98 0.27 8.13 0.20 7.55 0.30
0.200 0.250 -1.01 0.36 8.61 0.27 8.50 0.18 8.56 0.36
0.250 0.300 -0.47 0.19 6.99 0.21 7.48 0.26 6.26 0.31
0.300 0.350 -0.22 0.24 8.31 0.20 8.43 0.22 7.93 0.22
0.350 0.400 0.05 0.44 7.34 0.30 7.87 0.14 6.66 0.40
0.400 0.450 0.19 0.18 8.03 0.38 7.94 0.17 7.16 0.46
0.450 0.500 -0.11 0.11 8.40 0.16 8.34 0.20 7.99 0.26
0.500 0.550 -0.14 0.09 7.73 0.13 7.77 0.19 7.04 0.18
0.550 0.600 -0.05 0.29 8.18 0.15 8.06 0.27 7.51 0.17
0.600 0.650 -0.03 0.16 7.95 0.15 8.05 0.10 7.31 0.17
0.650 0.700 0.42 0.21 7.54 0.22 7.53 0.13 6.70 0.23
0.700 0.750 0.85 0.37 8.07 0.10 8.36 0.21 7.60 0.11
0.750 0.800 0.85 0.13 7.67 0.32 7.78 0.30 6.86 0.51
0.800 0.850 0.80 0.20 8.30 0.28 8.05 0.18 7.63 0.35
0.850 0.900 0.78 0.28 8.00 0.14 7.87 0.15 7.44 0.31
0.900 0.950 1.09 0.41 7.86 0.48 8.16 0.32 7.60 0.62
0.950 1.000 1.09 0.39 7.87 0.31 7.40 0.42 7.09 0.74
Final results in kJ/mol:
lambda 0.000 - 0.050, DG -3.67 +/- 0.98
lambda 0.050 - 0.100, DG -3.34 +/- 0.68
lambda 0.100 - 0.150, DG -1.62 +/- 0.64
lambda 0.150 - 0.200, DG -0.76 +/- 1.09
lambda 0.200 - 0.250, DG -2.52 +/- 0.90
lambda 0.250 - 0.300, DG -1.16 +/- 0.48
lambda 0.300 - 0.350, DG -0.55 +/- 0.60
lambda 0.350 - 0.400, DG 0.12 +/- 1.09
lambda 0.400 - 0.450, DG 0.47 +/- 0.44
lambda 0.450 - 0.500, DG -0.28 +/- 0.27
lambda 0.500 - 0.550, DG -0.36 +/- 0.21
lambda 0.550 - 0.600, DG -0.13 +/- 0.72
lambda 0.600 - 0.650, DG -0.06 +/- 0.39
lambda 0.650 - 0.700, DG 1.05 +/- 0.51
lambda 0.700 - 0.750, DG 2.12 +/- 0.93
lambda 0.750 - 0.800, DG 2.13 +/- 0.32
lambda 0.800 - 0.850, DG 2.01 +/- 0.50
lambda 0.850 - 0.900, DG 1.96 +/- 0.69
lambda 0.900 - 0.950, DG 2.72 +/- 1.02
lambda 0.950 - 1.000, DG 2.71 +/- 0.97
total 0.000 - 1.000, DG 0.85 +/- 2.91
bar.pdf
Description: Adobe PDF document
barint.pdf
Description: Adobe PDF document
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