start - parameters: File name /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/0c17a33b-57b0-4db6-9093-e9acf9d964c1//ref_struc/na-prot_401/na-prot_401.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -661056.12 -1380978.36 -1280077.76 2000000.00 1 T -1032300.47 -1395976.78 -1236323.69 1600000.00 T= 15000.0 K progress 0.1 2 T -1546335.00 -1284823.68 -1161511.32 900000.00 T= 14985.295 K progress 0.2 3 R -1830064.75 -1223723.12 -1106341.64 500000.00 T= 14955.885 K progress 0.3 4 R -1931397.86 -1229639.70 -1101758.16 400000.00 T= 14941.18 K progress 0.4 5 T -1877520.75 -1096171.85 -981348.91 200000.00 T= 14794.13 K progress 0.5 6 R -1889545.00 -1103993.10 -985551.90 200000.00 T= 14720.605 K progress 0.6 7 R -1868384.94 -1091713.31 -976671.63 200000.00 T= 14705.9 K progress 0.7 8 R -1891015.96 -1099234.43 -991781.53 200000.00 T= 14691.195 K progress 0.8 9 R -1707030.94 -1113856.30 -993174.64 400000.00 T= 14676.49 K progress 0.9 10 R -1916780.48 -1108969.41 -1007811.07 200000.00 T= 14661.785 K progress 1.0 11 T -1925213.96 -1127620.68 -997593.28 200000.00 T= 14558.85 K progress 1.1 12 T -1715873.34 -983828.80 -832044.53 100000.00 T= 14544.145 K progress 1.2 13 T -1823256.59 -1093109.94 -930146.66 200000.00 T= 14500.03 K progress 1.3 14 R -1902063.77 -1074452.60 -927611.18 100000.00 T= 14470.62 K progress 1.4 15 R -1907940.75 -1079866.27 -928074.47 100000.00 T= 14426.505 K progress 1.5 16 T -1781689.57 -1103264.06 -978425.51 300000.00 T= 14397.095 K progress 1.6 17 R -1775808.26 -1097693.95 -978114.31 300000.00 T= 14382.39 K progress 1.7 18 R -1772061.98 -1095188.25 -976873.73 300000.00 T= 14352.98 K progress 1.8 19 R -1792604.09 -1111077.86 -981526.23 300000.00 T= 14308.865 K progress 1.9 20 T -1728542.65 -1083889.31 -944653.34 300000.00 T= 14294.16 K progress 2.0 21 R -1863451.96 -1149800.01 -1013651.95 300000.00 T= 14264.75 K progress 2.1 22 T -1783940.73 -1062963.72 -920977.00 200000.00 T= 14250.045 K progress 2.2 23 R -1798762.23 -1063353.63 -935408.60 200000.00 T= 14235.34 K progress 2.3 24 R -1881086.56 -1044593.57 -936492.99 100000.00 T= 14117.7 K progress 2.4 25 R -1688610.58 -1059334.45 -929276.13 300000.00 T= 14102.995 K progress 2.5 26 T -1698901.30 -1123977.91 -974923.39 400000.00 T= 14088.29 K progress 2.6 27 T -1673619.06 -1011313.60 -862305.46 200000.00 T= 13970.65 K progress 2.7 28 R -1674745.90 -1013083.28 -861662.62 200000.00 T= 13955.945 K progress 2.8 29 R -1694555.47 -967286.87 -827268.61 100000.00 T= 13941.24 K progress 2.9 30 T -1680234.03 -1044988.05 -935245.98 300000.00 T= 13926.535 K progress 3.0 31 R -1852953.70 -1080276.57 -972677.13 200000.00 T= 13911.83 K progress 3.1 32 R -1853348.37 -1080671.24 -972677.13 200000.00 T= 13882.42 K progress 3.2 33 R -1841626.35 -1073647.63 -967978.72 200000.00 T= 13838.305 K progress 3.3 34 R -1819648.78 -1062560.28 -957088.50 200000.00 T= 13808.895 K progress 3.4 35 R -1840208.98 -1077303.69 -962905.28 200000.00 T= 13794.19 K progress 3.5 36 R -1847528.85 -1083785.30 -963743.55 200000.00 T= 13691.255 K progress 3.6 37 R -1708261.91 -1056444.48 -951817.43 300000.00 T= 13676.55 K progress 3.7 38 R -1532183.01 -1026680.75 -905502.26 400000.00 T= 13632.435 K progress 3.8 39 R -1747888.02 -1082214.39 -965673.63 300000.00 T= 13617.73 K progress 3.9 40 T -1672462.60 -992331.97 -880130.63 200000.00 T= 13588.32 K progress 4.0 41 T -1631169.32 -915192.97 -815976.36 100000.00 T= 13529.5 K progress 4.1 42 R -1478612.29 -883446.76 -795165.53 200000.00 T= 13514.795 K progress 4.2 43 R -1473738.24 -935932.52 -837805.72 300000.00 T= 13500.09 K progress 4.3 44 R -1554506.17 -922729.41 -831776.75 200000.00 T= 13485.385 K progress 4.4 45 T -1427151.38 -927833.77 -799317.61 300000.00 T= 13441.27 K progress 4.5 46 R -1550732.44 -935027.27 -815705.17 200000.00 T= 13426.565 K progress 4.6 47 R -1667298.87 -936690.59 -830608.27 100000.00 T= 13411.86 K progress 4.7 48 R -1846618.01 -973673.37 -872944.64 0.00 T= 13397.155 K progress 4.8 49 T -1847398.60 -973403.59 -873995.02 0.00 T= 13338.335 K progress 4.9 50 R -1857184.05 -982818.86 -874365.19 0.00 T= 13323.63 K progress 5.0 51 R -1891973.31 -1001808.02 -890165.29 0.00 T= 13308.925 K progress 5.1 52 R -1868353.14 -986644.44 -881708.69 0.00 T= 13279.515 K progress 5.2 53 T -1670296.89 -915198.75 -755098.14 0.00 T= 13205.99 K progress 5.3 54 R -1673050.51 -964951.44 -808099.08 100000.00 T= 13191.285 K progress 5.4 55 T -1683652.08 -952281.04 -831371.04 100000.00 T= 13147.17 K progress 5.5 56 R -1659665.76 -938599.68 -821066.07 100000.00 T= 13132.465 K progress 5.6 57 R -1663598.26 -944473.44 -819124.82 100000.00 T= 13103.055 K progress 5.7 58 T -1900940.77 -1059211.53 -941729.24 100000.00 T= 13088.35 K progress 5.8 59 R -1796831.67 -1055800.25 -941031.41 200000.00 T= 13073.645 K progress 5.9 60 T -1785671.24 -1053453.99 -932217.25 200000.00 T= 13000.12 K progress 6.0 61 R -1812757.62 -1057042.49 -955715.13 200000.00 T= 12970.71 K progress 6.1 62 T -1718085.68 -1219985.36 -1098100.32 600000.00 T= 12956.005 K progress 6.2 63 R -1714479.94 -1222026.24 -1092453.70 600000.00 T= 12897.185 K progress 6.3 64 R -1732999.76 -1236342.11 -1096657.65 600000.00 T= 12882.48 K progress 6.4 65 R -1742664.79 -1238557.24 -1104107.54 600000.00 T= 12853.07 K progress 6.5 66 T -1920867.91 -1227617.26 -1093250.65 400000.00 T= 12838.365 K progress 6.6 67 R -1947700.80 -1237272.81 -1110427.99 400000.00 T= 12764.84 K progress 6.7 68 T -1917440.84 -1119161.23 -998279.62 200000.00 T= 12735.43 K progress 6.8 69 T -1898430.99 -1159764.45 -1038666.55 300000.00 T= 12706.02 K progress 6.9 70 R -2004033.66 -1172716.88 -1031316.78 200000.00 T= 12676.61 K progress 7.0 71 R -2020842.66 -1174889.81 -1045952.85 200000.00 T= 12617.79 K progress 7.1 72 R -1988161.55 -1158136.06 -1030025.49 200000.00 T= 12588.38 K progress 7.2 73 R -1915183.09 -1167048.05 -1048135.04 300000.00 T= 12573.675 K progress 7.3 74 R -1774414.44 -1149079.56 -1025334.88 400000.00 T= 12485.445 K progress 7.4 75 R -1805236.21 -1158316.05 -1046920.16 400000.00 T= 12470.74 K progress 7.5 76 T -1842190.95 -1185052.42 -1057138.53 400000.00 T= 12367.805 K progress 7.6 77 R -1862670.09 -1131062.01 -1031608.08 300000.00 T= 12279.575 K progress 7.7 78 R -1853598.37 -1127035.90 -1026562.47 300000.00 T= 12220.755 K progress 7.8 79 R -1859237.14 -1128556.49 -1030680.64 300000.00 T= 12147.23 K progress 7.9 80 R -1860992.29 -1129090.64 -1031901.65 300000.00 T= 12103.115 K progress 8.0 81 T -1792644.84 -1099144.42 -993500.42 300000.00 T= 12059.0 K progress 8.1 82 R -1810727.50 -1108047.61 -1002679.90 300000.00 T= 12044.295 K progress 8.2 83 T -1563558.45 -1185977.50 -1077580.95 700000.00 T= 12000.18 K progress 8.3 84 R -1843952.43 -1177536.17 -1066416.26 400000.00 T= 11970.77 K progress 8.4 85 R -1846473.56 -1174362.85 -1072110.71 400000.00 T= 11926.655 K progress 8.5 86 R -1836686.65 -1172858.78 -1063827.87 400000.00 T= 11897.245 K progress 8.6 87 R -1852209.09 -1177562.00 -1074647.09 400000.00 T= 11823.72 K progress 8.7 88 R -1892043.98 -1151011.85 -1041032.12 300000.00 T= 11809.015 K progress 8.8 89 R -1917213.80 -1214452.71 -1102761.09 400000.00 T= 11764.9 K progress 8.9 90 R -1914126.14 -1212448.15 -1101677.99 400000.00 T= 11691.375 K progress 9.0 91 R -1816152.40 -1156577.72 -1059574.68 400000.00 T= 11397.275 K progress 9.1 92 R -1897314.71 -1199392.05 -1097922.66 400000.00 T= 11353.16 K progress 9.2 93 R -1892342.07 -1196228.50 -1096113.57 400000.00 T= 11309.045 K progress 9.3 94 R -1900897.82 -1198577.96 -1102319.86 400000.00 T= 11294.34 K progress 9.4 95 R -1864958.98 -1196151.20 -1068807.78 400000.00 T= 11264.93 K progress 9.5 96 R -1889603.85 -1200672.75 -1088931.10 400000.00 T= 11206.11 K progress 9.6 97 R -1888326.68 -1191931.29 -1096395.39 400000.00 T= 11000.24 K progress 9.7 98 R -1927752.12 -1217530.97 -1110221.15 400000.00 T= 10956.125 K progress 9.8 99 R -1859792.99 -1191598.59 -1068194.40 400000.00 T= 10750.255 K progress 9.9 100 R -1869993.37 -1194490.19 -1075503.17 400000.00 T= 10735.55 K progress 10.0 101 R -1864499.13 -1196124.61 -1068374.52 400000.00 T= 10647.32 K progress 10.1 102 R -1866853.57 -1198479.05 -1068374.52 400000.00 T= 10632.615 K progress 10.2 103 T -1905653.17 -1181351.73 -1024301.44 300000.00 T= 10603.205 K progress 10.3 104 R -2046500.76 -1200505.37 -1045995.39 200000.00 T= 10559.09 K progress 10.4 105 R -2052700.63 -1202754.73 -1049945.90 200000.00 T= 10514.975 K progress 10.5 106 R -2033009.23 -1195696.21 -1037313.02 200000.00 T= 10485.565 K progress 10.6 107 T -2039436.86 -1090725.09 -948711.78 0.00 T= 10426.745 K progress 10.7 108 R -2038858.08 -1081088.25 -957769.83 0.00 T= 10367.925 K progress 10.8 109 R -1955228.06 -1091301.82 -963926.24 100000.00 T= 10323.81 K progress 10.9 110 R -2054618.16 -1078406.51 -976211.65 0.00 T= 10279.695 K progress 11.0 111 R -2045117.86 -1069805.75 -975312.11 0.00 T= 9970.89 K progress 11.1 112 R -2046265.59 -1069823.43 -976442.15 0.00 T= 9956.185 K progress 11.2 113 R -2038564.48 -1067819.94 -970744.54 0.00 T= 9867.955 K progress 11.3 114 R -2038169.81 -1067425.27 -970744.54 0.00 T= 9720.905 K progress 11.4 115 R -2000841.81 -1055385.48 -945456.33 0.00 T= 9559.15 K progress 11.5 116 R -2115728.27 -1132125.84 -983602.43 0.00 T= 9500.33 K progress 11.6 117 R -2110930.05 -1133437.13 -977492.91 0.00 T= 9412.1 K progress 11.7 118 R -2043284.13 -1088315.82 -954968.31 0.00 T= 9397.395 K progress 11.8 119 R -2049229.77 -1091794.82 -957434.95 0.00 T= 9367.985 K progress 11.9 120 R -2054598.14 -1094047.74 -960550.40 0.00 T= 9353.28 K progress 12.0 121 R -2061230.91 -1089203.29 -972027.62 0.00 T= 9191.525 K progress 12.1 122 T -2052301.12 -1095974.62 -956326.50 0.00 T= 9147.41 K progress 12.2 123 R -1908172.38 -1061557.07 -946615.31 100000.00 T= 9044.475 K progress 12.3 124 R -2035799.98 -1081775.21 -954024.78 0.00 T= 9029.77 K progress 12.4 125 R -2037528.73 -1083503.95 -954024.78 0.00 T= 9015.065 K progress 12.5 126 R -2084226.44 -1121922.79 -962303.65 0.00 T= 8956.245 K progress 12.6 127 R -2022545.63 -1073283.23 -949262.40 0.00 T= 8926.835 K progress 12.7 128 R -2027662.08 -1081559.98 -946102.10 0.00 T= 8838.605 K progress 12.8 129 R -2016906.76 -1075143.86 -941762.90 0.00 T= 8823.9 K progress 12.9 130 R -2031153.99 -1076385.05 -954768.94 0.00 T= 8794.49 K progress 13.0 131 T -2000163.26 -1064078.94 -936084.32 0.00 T= 8779.785 K progress 13.1 132 T -1831885.40 -980213.40 -851672.00 0.00 T= 8735.67 K progress 13.2 133 R -1824117.37 -974156.11 -849961.26 0.00 T= 8720.965 K progress 13.3 134 R -1895967.87 -1000539.75 -895428.12 0.00 T= 8691.555 K progress 13.4 135 R -1895617.65 -1002162.22 -893455.43 0.00 T= 8647.44 K progress 13.5 136 T -2018375.48 -1067550.33 -950825.16 0.00 T= 8529.8 K progress 13.6 137 R -1976430.46 -1039153.09 -937277.37 0.00 T= 8397.455 K progress 13.7 138 R -1968394.34 -1038553.14 -929841.20 0.00 T= 8382.75 K progress 13.8 139 R -1969766.99 -1041102.50 -928664.48 0.00 T= 8368.045 K progress 13.9 140 R -1949321.06 -1032111.19 -917209.86 0.00 T= 8338.635 K progress 14.0 141 T -1905276.63 -1060993.99 -944282.65 100000.00 T= 8323.93 K progress 14.1 142 R -1913762.24 -1068411.14 -945351.09 100000.00 T= 8191.585 K progress 14.2 143 R -1871326.89 -1052703.07 -918623.83 100000.00 T= 8147.47 K progress 14.3 144 R -1872832.28 -1131692.90 -941139.38 200000.00 T= 8118.06 K progress 14.4 145 T -1864294.96 -1152559.17 -1011735.79 300000.00 T= 8029.83 K progress 14.5 146 T -1802313.49 -1196371.37 -1005942.12 400000.00 T= 8000.42 K progress 14.6 147 T -1808342.06 -1182458.62 -1025883.44 400000.00 T= 7985.715 K progress 14.7 148 R -1708105.26 -1181471.38 -1026633.88 500000.00 T= 7971.01 K progress 14.8 149 R -1716677.08 -1186366.53 -1030310.55 500000.00 T= 7956.305 K progress 14.9 150 T -1894403.67 -1227183.30 -1067220.37 400000.00 T= 7926.895 K progress 15.0 151 R -1823613.58 -1118699.50 -1004914.08 300000.00 T= 7882.78 K progress 15.1 152 R -1815810.28 -1114018.45 -1001791.83 300000.00 T= 7868.075 K progress 15.2 153 R -1832516.65 -1191439.73 -1041076.92 400000.00 T= 7838.665 K progress 15.3 154 T -1857721.69 -1157527.62 -1000194.07 300000.00 T= 7823.96 K progress 15.4 155 R -1724296.15 -1132166.20 -992129.95 400000.00 T= 7809.255 K progress 15.5 156 R -1723020.21 -1131143.51 -991876.70 400000.00 T= 7794.55 K progress 15.6 157 R -1972737.86 -1154275.94 -1018461.92 200000.00 T= 7735.73 K progress 15.7 158 T -1863333.10 -1087881.89 -975451.22 200000.00 T= 7721.025 K progress 15.8 159 T -1519935.03 -1005085.78 -914849.25 400000.00 T= 7647.5 K progress 15.9 160 R -1522392.89 -997962.91 -924429.97 400000.00 T= 7632.795 K progress 16.0 161 R -1513592.59 -998609.96 -914982.63 400000.00 T= 7603.385 K progress 16.1 162 T -1707408.18 -1007276.70 -900131.48 200000.00 T= 7515.155 K progress 16.2 163 R -1717772.84 -1009715.35 -908057.49 200000.00 T= 7500.45 K progress 16.3 164 R -1688942.92 -988000.24 -900942.68 200000.00 T= 7485.745 K progress 16.4 165 T -1895151.91 -1115080.70 -980071.22 200000.00 T= 7471.04 K progress 16.5 166 R -1908080.09 -1116829.32 -991250.77 200000.00 T= 7456.335 K progress 16.6 167 R -1908553.05 -1117442.91 -991110.14 200000.00 T= 7397.515 K progress 16.7 168 T -1945957.69 -1136229.51 -1009728.18 200000.00 T= 7368.105 K progress 16.8 169 R -1992956.12 -1161214.86 -1031741.26 200000.00 T= 7265.17 K progress 16.9 170 R -1991348.53 -1159607.27 -1031741.26 200000.00 T= 7176.94 K progress 17.0 171 R -1965243.87 -1144350.91 -1020892.97 200000.00 T= 6985.775 K progress 17.1 172 R -1944400.61 -1140570.44 -1003830.17 200000.00 T= 6971.07 K progress 17.2 173 T -2021935.71 -1069959.42 -951976.29 0.00 T= 6912.25 K progress 17.3 174 R -1743677.13 -1030765.90 -912911.23 200000.00 T= 6824.02 K progress 17.4 175 R -1892007.62 -1051676.83 -940330.79 100000.00 T= 6809.315 K progress 17.5 176 R -2010223.74 -1068643.71 -941580.02 0.00 T= 6779.905 K progress 17.6 177 R -2023402.70 -1075691.89 -947710.81 0.00 T= 6750.495 K progress 17.7 178 R -2037533.15 -1076885.75 -960647.40 0.00 T= 6735.79 K progress 17.8 179 R -2018399.45 -1066208.41 -952191.03 0.00 T= 6676.97 K progress 17.9 180 R -2030297.68 -1071269.95 -959027.73 0.00 T= 6632.855 K progress 18.0 181 R -1983008.99 -1056643.77 -926365.22 0.00 T= 6588.74 K progress 18.1 182 R -1991789.96 -1056177.56 -935612.39 0.00 T= 6368.165 K progress 18.2 183 R -1955799.30 -1049936.40 -905862.90 0.00 T= 6324.05 K progress 18.3 184 T -1850613.78 -1110564.80 -940048.98 200000.00 T= 6206.41 K progress 18.4 185 T -1861827.79 -1153699.42 -1008128.37 300000.00 T= 6191.705 K progress 18.5 186 T -1991753.02 -1232504.81 -1059248.21 300000.00 T= 6162.295 K progress 18.6 187 T -1999452.04 -1172266.36 -1027185.68 200000.00 T= 6132.885 K progress 18.7 188 T -2051343.23 -1092410.66 -958932.57 0.00 T= 6118.18 K progress 18.8 189 T -2001079.26 -1235526.04 -1065553.22 300000.00 T= 5735.85 K progress 18.9 190 R -1959524.04 -1222355.53 -1037168.51 300000.00 T= 5691.735 K progress 19.0 191 R -1882170.41 -1226447.09 -1055723.31 400000.00 T= 5677.03 K progress 19.1 192 R -1877926.27 -1224402.21 -1053524.06 400000.00 T= 5618.21 K progress 19.2 193 R -1880049.94 -1225402.50 -1054647.44 400000.00 T= 5529.98 K progress 19.3 194 R -1890007.41 -1233478.28 -1056529.13 400000.00 T= 5338.815 K progress 19.4 195 T -1983985.18 -1158166.23 -1025818.95 200000.00 T= 5309.405 K progress 19.5 196 R -2000997.77 -1178484.14 -1022513.62 200000.00 T= 5265.29 K progress 19.6 197 R -1992748.10 -1159380.43 -1033367.67 200000.00 T= 5250.585 K progress 19.7 198 R -1985188.80 -1159748.56 -1025440.24 200000.00 T= 5221.175 K progress 19.8 199 R -1993813.90 -1164203.54 -1029610.36 200000.00 T= 5206.47 K progress 19.9 200 R -1992254.25 -1164177.60 -1028076.65 200000.00 T= 5191.765 K progress 20.0 Long traj 201 R -2027865.35 -1252488.16 -1075377.19 300000.00 T= 5177.06 K progress 20.1 202 T -1887964.98 -1160571.31 -1027393.67 300000.00 T= 5088.83 K progress 20.2 203 T -1995648.31 -1053867.85 -941780.46 0.00 T= 5074.125 K progress 20.3 204 R -1990819.56 -1052822.62 -937996.94 0.00 T= 5044.715 K progress 20.4 205 R -2007056.46 -1068031.88 -939024.58 0.00 T= 5030.01 K progress 20.5 206 R -2004349.17 -1060320.71 -944028.47 0.00 T= 5015.305 K progress 20.6 207 R -2007056.46 -1068031.88 -939024.58 0.00 T= 4882.96 K progress 20.7 208 R -2005661.80 -1062656.41 -943005.39 0.00 T= 4838.845 K progress 20.8 209 R -1986725.02 -1050264.31 -936460.72 0.00 T= 4824.14 K progress 20.9 210 R -1968341.97 -1041585.18 -926756.79 0.00 T= 4735.91 K progress 21.0 211 R -1996995.66 -1062643.63 -934352.03 0.00 T= 4706.5 K progress 21.1 212 R -1946133.33 -1031256.38 -914876.96 0.00 T= 4677.09 K progress 21.2 213 R -1936760.41 -1021970.36 -914790.05 0.00 T= 4544.745 K progress 21.3 214 R -1944368.63 -1029914.43 -914454.20 0.00 T= 4515.335 K progress 21.4 215 R -1938182.17 -1018044.72 -920137.45 0.00 T= 4500.63 K progress 21.5 216 R -1943470.96 -1028589.15 -914881.81 0.00 T= 4456.515 K progress 21.6 217 R -1936291.24 -1022213.98 -914077.26 0.00 T= 4353.58 K progress 21.7 218 R -1969715.77 -1036970.09 -932745.67 0.00 T= 4324.17 K progress 21.8 219 R -1955750.06 -1035721.99 -920028.07 0.00 T= 4280.055 K progress 21.9 220 R -1967670.55 -1030879.70 -936790.85 0.00 T= 4265.35 K progress 22.0 221 R -1974269.62 -1037277.82 -936991.80 0.00 T= 4147.71 K progress 22.1 222 R -1971094.71 -1040913.51 -930181.20 0.00 T= 4074.185 K progress 22.2 223 R -1991411.31 -1051813.64 -939597.67 0.00 T= 3912.43 K progress 22.3 224 R -1997870.72 -1054427.57 -943443.15 0.00 T= 3853.61 K progress 22.4 225 R -1980863.55 -1048350.89 -932512.66 0.00 T= 3706.56 K progress 22.5 226 R -1971311.86 -1040263.71 -931048.14 0.00 T= 3603.625 K progress 22.6 227 R -1997531.86 -1055126.55 -942405.31 0.00 T= 3412.46 K progress 22.7 228 R -1994032.27 -1051846.89 -942185.38 0.00 T= 3397.755 K progress 22.8 229 R -2012093.28 -1065274.89 -946818.39 0.00 T= 3353.64 K progress 22.9 230 T -2079890.30 -1142454.43 -1037435.87 100000.00 T= 3294.82 K progress 23.0 231 R -2082730.85 -1140060.50 -1042670.35 100000.00 T= 3280.115 K progress 23.1 232 R -2109810.22 -1153076.78 -1056733.44 100000.00 T= 3191.885 K progress 23.2 233 T -2106190.25 -1159555.81 -1046634.44 100000.00 T= 2324.29 K progress 23.3 234 R -2106190.25 -1159555.81 -1046634.44 100000.00 T= 1736.09 K progress 23.4 235 R -2113816.90 -1162987.30 -1050829.61 100000.00 T= 1427.285 K progress 23.5 msg save long traj Save long msg save best.pdb msg save plot e_step.png