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Reading potential energies...
10000 lines read, processing 10000 snapshots
Reading phi, psi trajectories...
k = 0, 10000 phi lines read, 10000 psi lines read
k = 1, 10000 phi lines read, 10000 psi lines read
k = 2, 10000 phi lines read, 10000 psi lines read
k = 3, 10000 phi lines read, 10000 psi lines read
k = 4, 10000 phi lines read, 10000 psi lines read
k = 5, 10000 phi lines read, 10000 psi lines read
k = 6, 10000 phi lines read, 10000 psi lines read
k = 7, 10000 phi lines read, 10000 psi lines read
k = 8, 10000 phi lines read, 10000 psi lines read
k = 9, 10000 phi lines read, 10000 psi lines read
k = 10, 10000 phi lines read, 10000 psi lines read
k = 11, 10000 phi lines read, 10000 psi lines read
k = 12, 10000 phi lines read, 10000 psi lines read
k = 13, 10000 phi lines read, 10000 psi lines read
k = 14, 10000 phi lines read, 10000 psi lines read
k = 15, 10000 phi lines read, 10000 psi lines read
k = 16, 10000 phi lines read, 10000 psi lines read
k = 17, 10000 phi lines read, 10000 psi lines read
k = 18, 10000 phi lines read, 10000 psi lines read
k = 19, 10000 phi lines read, 10000 psi lines read
k = 20, 10000 phi lines read, 10000 psi lines read
k = 21, 10000 phi lines read, 10000 psi lines read
k = 22, 10000 phi lines read, 10000 psi lines read
k = 23, 10000 phi lines read, 10000 psi lines read
k = 24, 10000 phi lines read, 10000 psi lines read
k = 25, 10000 phi lines read, 10000 psi lines read
k = 26, 10000 phi lines read, 10000 psi lines read
k = 27, 10000 phi lines read, 10000 psi lines read
k = 28, 10000 phi lines read, 10000 psi lines read
k = 29, 10000 phi lines read, 10000 psi lines read
k = 30, 10000 phi lines read, 10000 psi lines read
k = 31, 10000 phi lines read, 10000 psi lines read
k = 32, 10000 phi lines read, 10000 psi lines read
k = 33, 10000 phi lines read, 10000 psi lines read
k = 34, 10000 phi lines read, 10000 psi lines read
k = 35, 10000 phi lines read, 10000 psi lines read
k = 36, 10000 phi lines read, 10000 psi lines read
k = 37, 10000 phi lines read, 10000 psi lines read
k = 38, 10000 phi lines read, 10000 psi lines read
k = 39, 10000 phi lines read, 10000 psi lines read
Reading replica indices...
Replica indices for 500 iterations processed.
Permuting data by replica...
Computing statistical inefficiencies...
g_cos(phi) = 5.6
g_sin(phi) = 11.2
g_cos(psi) = 149.7
g_sin(psi) = 49.3
Subsampling data...
Using g = 149.7 to obtain 67 uncorrelated samples per temperature
67 uncorrelated samples per temperature
Computing reduced potential energies...
Binning torsions...
67 bins were populated:
bin 0 (-162.0, -162.0) 73 conformations
bin 1 (-162.0, -126.0) 14 conformations
bin 2 (-162.0, -90.0) 14 conformations
bin 3 (-162.0, -54.0) 27 conformations
bin 4 (-162.0, -18.0) 3 conformations
bin 5 (-162.0, 18.0) 8 conformations
bin 6 (-162.0, 54.0) 18 conformations
bin 7 (-162.0, 90.0) 42 conformations
bin 8 (-162.0, 126.0) 141 conformations
bin 9 (-162.0, 162.0) 262 conformations
bin 10 (-126.0, -162.0) 99 conformations
bin 11 (-126.0, -126.0) 20 conformations
bin 12 (-126.0, -90.0) 32 conformations
bin 13 (-126.0, -54.0) 51 conformations
bin 14 (-126.0, -18.0) 20 conformations
bin 15 (-126.0, 18.0) 18 conformations
bin 16 (-126.0, 54.0) 15 conformations
bin 17 (-126.0, 90.0) 46 conformations
bin 18 (-126.0, 126.0) 187 conformations
bin 19 (-126.0, 162.0) 306 conformations
bin 20 ( -90.0, -162.0) 51 conformations
bin 21 ( -90.0, -126.0) 8 conformations
bin 22 ( -90.0, -90.0) 22 conformations
bin 23 ( -90.0, -54.0) 43 conformations
bin 24 ( -90.0, -18.0) 24 conformations
bin 25 ( -90.0, 18.0) 8 conformations
bin 26 ( -90.0, 54.0) 18 conformations
bin 27 ( -90.0, 90.0) 62 conformations
bin 28 ( -90.0, 126.0) 164 conformations
bin 29 ( -90.0, 162.0) 195 conformations
bin 30 ( -54.0, -162.0) 14 conformations
bin 31 ( -54.0, -126.0) 3 conformations
bin 32 ( -54.0, -90.0) 16 conformations
bin 33 ( -54.0, -54.0) 78 conformations
bin 34 ( -54.0, -18.0) 24 conformations
bin 35 ( -54.0, 18.0) 1 conformations
bin 36 ( -54.0, 54.0) 8 conformations
bin 37 ( -54.0, 90.0) 40 conformations
bin 38 ( -54.0, 126.0) 250 conformations
bin 39 ( -54.0, 162.0) 174 conformations
bin 40 ( -18.0, -90.0) 4 conformations
bin 41 ( -18.0, -54.0) 5 conformations
bin 42 ( -18.0, -18.0) 1 conformations
bin 43 ( -18.0, 90.0) 7 conformations
bin 44 ( -18.0, 126.0) 12 conformations
bin 45 ( -18.0, 162.0) 1 conformations
bin 46 ( 18.0, -126.0) 1 conformations
bin 47 ( 18.0, 90.0) 3 conformations
bin 48 ( 54.0, -162.0) 3 conformations
bin 49 ( 54.0, -126.0) 3 conformations
bin 50 ( 54.0, -90.0) 5 conformations
bin 51 ( 54.0, -54.0) 3 conformations
bin 52 ( 54.0, 18.0) 2 conformations
bin 53 ( 54.0, 54.0) 4 conformations
bin 54 ( 54.0, 90.0) 1 conformations
bin 55 ( 54.0, 126.0) 1 conformations
bin 56 ( 54.0, 162.0) 5 conformations
bin 57 ( 90.0, -126.0) 1 conformations
bin 58 ( 90.0, -54.0) 3 conformations
bin 59 ( 126.0, -54.0) 1 conformations
bin 60 ( 126.0, 126.0) 1 conformations
bin 61 ( 162.0, -162.0) 1 conformations
bin 62 ( 162.0, -126.0) 1 conformations
bin 63 ( 162.0, -54.0) 1 conformations
bin 64 ( 162.0, 90.0) 2 conformations
bin 65 ( 162.0, 126.0) 6 conformations
bin 66 ( 162.0, 162.0) 3 conformations
Computing potential of mean force...
2D PMF
bin phi psi N f df
0 -162.0 -162.0 73 1.977 0.459
1 -162.0 -126.0 14 4.928 1.018
2 -162.0 -90.0 14 2.976 0.775
3 -162.0 -54.0 27 3.620 0.703
4 -162.0 -18.0 3 5.846 1.000
5 -162.0 18.0 8 4.586 1.018
6 -162.0 54.0 18 33.383 1.057
7 -162.0 90.0 42 2.626 0.656
8 -162.0 126.0 141 1.261 0.361
9 -162.0 162.0 262 0.468 0.268
10 -126.0 -162.0 99 1.511 0.369
11 -126.0 -126.0 20 2.865 0.652
12 -126.0 -90.0 32 3.501 1.004
13 -126.0 -54.0 51 2.529 0.672
14 -126.0 -18.0 20 3.564 0.877
15 -126.0 18.0 18 3.759 0.893
16 -126.0 54.0 15 3.201 0.755
17 -126.0 90.0 46 2.406 0.565
18 -126.0 126.0 187 0.638 0.280
19 -126.0 162.0 306 0.000 0.000
20 -90.0 -162.0 51 3.452 0.856
21 -90.0 -126.0 8 8.074 1.026
22 -90.0 -90.0 22 3.291 0.737
23 -90.0 -54.0 43 2.214 0.485
24 -90.0 -18.0 24 5.407 1.022
25 -90.0 18.0 8 17.434 1.042
26 -90.0 54.0 18 9.484 1.029
27 -90.0 90.0 62 1.791 0.454
28 -90.0 126.0 164 0.762 0.285
29 -90.0 162.0 195 0.281 0.251
30 -54.0 -162.0 14 4.267 0.786
31 -54.0 -126.0 3 156.543 1.113
32 -54.0 -90.0 16 3.288 0.775
33 -54.0 -54.0 78 2.491 0.517
34 -54.0 -18.0 24 4.013 0.948
35 -54.0 18.0 1 410.768 1.164
36 -54.0 54.0 8 49.084 1.069
37 -54.0 90.0 40 2.770 0.691
38 -54.0 126.0 250 0.305 0.246
39 -54.0 162.0 174 1.131 0.312
40 -18.0 -90.0 4 26.016 1.051
41 -18.0 -54.0 5 76.061 1.084
42 -18.0 -18.0 1 290.049 1.144
43 -18.0 90.0 7 3.329 1.014
44 -18.0 126.0 12 7.701 1.022
45 -18.0 162.0 1 221.420 1.130
46 18.0 -126.0 1 265.057 1.140
47 18.0 90.0 3 70.372 1.081
48 54.0 -162.0 3 228.554 1.132
49 54.0 -126.0 3 3.502 0.963
50 54.0 -90.0 5 106.300 1.096
51 54.0 -54.0 3 6.231 1.025
52 54.0 18.0 2 218.088 1.129
53 54.0 54.0 4 30.542 1.055
54 54.0 90.0 1 179.266 1.120
55 54.0 126.0 1 343.080 1.154
56 54.0 162.0 5 91.627 1.090
57 90.0 -126.0 1 396.937 1.162
58 90.0 -54.0 3 222.664 1.130
59 126.0 -54.0 1 448.397 1.169
60 126.0 126.0 1 367.001 1.158
61 162.0 -162.0 1 226.688 1.131
62 162.0 -126.0 1 309.771 1.148
63 162.0 -54.0 1 431.276 1.167
64 162.0 90.0 2 230.870 1.132
65 162.0 126.0 6 7.949 0.929
66 162.0 162.0 3 8.772 1.031
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