Reading data/prod0_dihed.xvg... Reading data/prod0_energies.xvg... Reading data/prod1_dihed.xvg... Reading data/prod1_energies.xvg... Reading data/prod2_dihed.xvg... Reading data/prod2_energies.xvg... Reading data/prod3_dihed.xvg... Reading data/prod3_energies.xvg... Reading data/prod4_dihed.xvg... Reading data/prod4_energies.xvg... Reading data/prod5_dihed.xvg... Reading data/prod5_energies.xvg... Reading data/prod6_dihed.xvg... Reading data/prod6_energies.xvg... Reading data/prod7_dihed.xvg... Reading data/prod7_energies.xvg... Reading data/prod8_dihed.xvg... Reading data/prod8_energies.xvg... Reading data/prod9_dihed.xvg... Reading data/prod9_energies.xvg... Reading data/prod10_dihed.xvg... Reading data/prod10_energies.xvg... Reading data/prod11_dihed.xvg... Reading data/prod11_energies.xvg... Reading data/prod12_dihed.xvg... Reading data/prod12_energies.xvg... Reading data/prod13_dihed.xvg... Reading data/prod13_energies.xvg... Reading data/prod14_dihed.xvg... Reading data/prod14_energies.xvg... Reading data/prod15_dihed.xvg... Reading data/prod15_energies.xvg... Reading data/prod16_dihed.xvg... Reading data/prod16_energies.xvg... Reading data/prod17_dihed.xvg... Reading data/prod17_energies.xvg... Reading data/prod18_dihed.xvg... Reading data/prod18_energies.xvg... Reading data/prod19_dihed.xvg... Reading data/prod19_energies.xvg... Reading data/prod20_dihed.xvg... Reading data/prod20_energies.xvg... Reading data/prod21_dihed.xvg... Reading data/prod21_energies.xvg... Reading data/prod22_dihed.xvg... Reading data/prod22_energies.xvg... Reading data/prod23_dihed.xvg... Reading data/prod23_energies.xvg... Reading data/prod24_dihed.xvg... Reading data/prod24_energies.xvg... Reading data/prod25_dihed.xvg... Reading data/prod25_energies.xvg... Binning data... Evaluating reduced potential energies... Running MBAR... Using embedded C++ helper code. K = 26, L = 26, N_max = 501, total samples = 13026 N_k = [501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501 501] Initializing free energies to zero. Initial dimensionless free energies f_k = [ 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.] MBAR: Computing dimensionless free energies by iteration. This may take from seconds to minutes, depending on the quantity of data... Self-consistent iteration 0 current f_k = [ 0. 0.72948015 1.04564407 1.16928846 1.05984055 0.60285613 -0.18675615 0.04440987 0.37309931 0.31392459 0.61436374 0.70942455 1.02257732 0.76832201 0.39881945 -0.10969257 0.22908635 0.38790313 0.66814187 0.6360709 0.68626272 0.51045438 -0.01648384 0.27303463 0.74596742 0.73545253] relative max_delta = 1.000000e+00 Determining dimensionless free energies by Newton-Raphson iteration. There are 26 states with samples. Newton-Raphson iteration 0 current f_k for states with samples = 0.0000 1.2753 1.9527 2.1309 1.7779 1.0417 0.0904 0.1183 0.5666 0.7753 1.4439 1.8918 2.2544 1.8366 1.1545 0.4240 0.7127 1.0238 1.3743 1.4096 1.3266 0.8136 -0.0015 0.4288 1.7115 1.4996 relative max_delta = 5.463987e-01 Newton-Raphson iteration 1 current f_k for states with samples = 0.0000 6.0281 10.0100 10.6897 8.2306 5.1257 2.7095 0.8719 2.4328 5.0648 8.9896 12.6819 13.4863 11.5789 8.0575 5.2033 5.0553 6.7483 7.7406 8.3995 7.0676 3.4754 0.1332 1.8013 10.5875 8.4075 relative max_delta = 8.328412e-01 Newton-Raphson iteration 2 current f_k for states with samples = 0.0000 5.7201 10.5090 11.1982 9.0380 6.3224 3.7821 1.8112 3.5219 6.2135 10.1540 14.2268 15.0143 12.9881 9.0127 5.5395 5.4154 7.0920 8.1148 8.8199 7.1962 3.3073 0.1385 1.6964 12.1862 8.8247 relative max_delta = 1.064743e-01 Newton-Raphson iteration 3 current f_k for states with samples = 0.0000 5.7199 10.5655 11.2567 9.1074 6.3861 3.8575 1.8878 3.6009 6.2934 10.2348 14.3059 15.0941 13.0671 9.0595 5.5471 5.4242 7.1017 8.1250 8.8312 7.1944 3.3051 0.1380 1.6963 12.2536 8.8355 relative max_delta = 5.353433e-03 Newton-Raphson iteration 4 current f_k for states with samples = 0.0000 5.7199 10.5657 11.2569 9.1076 6.3863 3.8577 1.8880 3.6011 6.2936 10.2350 14.3061 15.0943 13.0673 9.0597 5.5472 5.4243 7.1017 8.1250 8.8312 7.1944 3.3051 0.1380 1.6963 12.2538 8.8355 relative max_delta = 1.405763e-05 Newton-Raphson iteration 5 current f_k for states with samples = 0.0000 5.7199 10.5657 11.2569 9.1076 6.3863 3.8577 1.8880 3.6011 6.2936 10.2350 14.3061 15.0943 13.0673 9.0597 5.5472 5.4243 7.1017 8.1250 8.8312 7.1944 3.3051 0.1380 1.6963 12.2538 8.8355 relative max_delta = 1.691464e-10 Converged to tolerance of 1.691464e-10 in 6 Newton-Raphson iterations. Recomputing all free energies... current f_k for all states = 0.0000 5.7199 10.5657 11.2569 9.1076 6.3863 3.8577 1.8880 3.6011 6.2936 10.2350 14.3061 15.0943 13.0673 9.0597 5.5472 5.4243 7.1017 8.1250 8.8312 7.1944 3.3051 0.1380 1.6963 12.2538 8.8355 Final dimensionless free energies f_k = [ 0. 5.71992746 10.56570796 11.25693075 9.10755866 6.38627336 3.85771732 1.88801655 3.60106218 6.29362888 10.2349652 14.30612735 15.09427232 13.06729436 9.05968522 5.54715649 5.42427132 7.10169029 8.12504363 8.8312139 7.19444995 3.30513572 0.1379724 1.69628058 12.25380187 8.8354856 ] Computing normalized weights... PMF (in units of kT) bin f df -175.0 0.915 0.075 -165.0 3.210 0.117 -155.0 6.028 0.146 -145.0 8.887 0.199 -135.0 11.325 0.206 -125.0 12.244 0.238 -115.0 11.681 0.244 -105.0 9.427 0.246 -95.0 6.601 0.249 -85.0 4.057 0.253 -75.0 2.565 0.258 -65.0 2.109 0.271 -55.0 2.681 0.272 -45.0 3.864 0.276 -35.0 5.783 0.282 -25.0 8.272 0.284 -15.0 11.209 0.284 -5.0 14.053 0.286 5.0 15.204 0.281 15.0 13.696 0.274 25.0 11.432 0.275 35.0 8.877 0.271 45.0 6.589 0.263 55.0 5.434 0.258 65.0 5.428 0.249 75.0 6.290 0.241 85.0 7.343 0.235 95.0 8.344 0.228 105.0 8.778 0.214 115.0 9.104 0.195 125.0 8.634 0.184 135.0 7.365 0.174 145.0 5.176 0.152 155.0 2.649 0.122 165.0 0.695 0.080 175.0 0.000 0.000