# 3.0.3.1 # Test energies # Simulation started on Wed Jun 20 17:09:51 2012 # sum_i q_i = 2.000000, sum_i q_i^2 = 51.577950 # N atoms = 579 # N dof = 1737 ( 1737 ) # N groups = 579 # 0:time (ps) 1:E (kcal/mol) 2:E_p (kcal/mol) 3:E_k (kcal/mol) 4:E_c (kcal/mol) 5:E_x (kcal/mol) 6:E_f (kcal/mol) 7:P (bar) 8:V (A^3) 9:T (K) 10:T_0 (K) 0.000000 -5.20056081e+01 -5.20056081e+01 0.00000000e+00 0.00000000e+00 0.00000000e+00 -5.55801536e-04 2245.081 55502.540 0.000 0.000 0.000100 -5.19400220e+01 -5.21622224e+01 2.22200388e-01 6.68988367e-11 0.00000000e+00 -5.54743829e-04 2243.594 55502.540 0.129 0.129 0.000200 -5.18121213e+01 -5.26990786e+01 8.86957234e-01 1.53429229e-10 0.00000000e+00 -5.51236945e-04 2239.012 55502.540 0.515 0.515 0.000300 -5.16833081e+01 -5.36718814e+01 1.98857336e+00 1.85769499e-10 0.00000000e+00 -5.45245406e-04 2231.511 55502.540 1.154 1.154 0.000400 -5.15631834e+01 -5.50804616e+01 3.51727821e+00 2.47531113e-10 0.00000000e+00 -5.36801317e-04 2220.994 55502.540 2.041 2.041 0.000500 -5.14286386e+01 -5.68881427e+01 5.45950409e+00 3.06638825e-10 0.00000000e+00 -5.26085383e-04 2207.554 55502.540 3.169 3.169 0.000600 -5.12610350e+01 -5.90591479e+01 7.79811293e+00 2.78361771e-10 0.00000000e+00 -5.13239314e-04 2191.065 55502.540 4.526 4.526 0.000700 -5.10683449e+01 -6.15807681e+01 1.05124232e+01 2.88342640e-10 0.00000000e+00 -4.98381350e-04 2171.616 55502.540 6.102 6.102 0.000800 -5.08429780e+01 -6.44216507e+01 1.35786727e+01 2.68156144e-10 0.00000000e+00 -4.81722244e-04 2149.304 55502.540 7.881 7.881 0.000900 -5.05854142e+01 -6.75556240e+01 1.69702098e+01 1.99244002e-10 0.00000000e+00 -4.63489303e-04 2124.033 55502.540 9.850 9.850 0.001000 -5.03108000e+01 -7.09686743e+01 2.06578743e+01 2.58324626e-10 0.00000000e+00 -4.43877888e-04 2095.928 55502.540 11.990 11.990 0.001100 -5.00160240e+01 -7.46263340e+01 2.46103100e+01 2.57150320e-10 0.00000000e+00 -4.23120680e-04 2064.897 55502.540 14.284 14.284 0.001200 -4.96960935e+01 -7.84904331e+01 2.87943397e+01 2.88075419e-10 0.00000000e+00 -4.01499454e-04 2030.896 55502.540 16.713 16.713 0.001300 -4.93494094e+01 -8.25248277e+01 3.31754184e+01 3.20009368e-10 0.00000000e+00 -3.79252694e-04 1994.312 55502.540 19.255 19.255 0.001400 -4.89849221e+01 -8.67028163e+01 3.77178942e+01 2.96933230e-10 0.00000000e+00 -3.56631557e-04 1955.009 55502.540 21.892 21.892 0.001500 -4.85986303e+01 -9.09841993e+01 4.23855690e+01 2.87826502e-10 0.00000000e+00 -3.33908007e-04 1912.997 55502.540 24.601 24.601 0.001600 -4.81858548e+01 -9.53279536e+01 4.71420989e+01 2.84958091e-10 0.00000000e+00 -3.11358149e-04 1868.611 55502.540 27.362 27.362 0.001700 -4.77417621e+01 -9.96931467e+01 5.19513846e+01 2.71837198e-10 0.00000000e+00 -2.89242639e-04 1821.744 55502.540 30.153 30.153 0.001800 -4.72877973e+01 -1.04065810e+02 5.67780124e+01 3.21623673e-10 0.00000000e+00 -2.67783452e-04 1772.384 55502.540 32.955 32.955 0.001900 -4.68179678e+01 -1.08405304e+02 6.15873359e+01 3.45577612e-10 0.00000000e+00 -2.47254311e-04 1720.863 55502.540 35.746 35.746 0.002000 -4.63263953e+01 -1.12673054e+02 6.63466585e+01 4.04038869e-10 0.00000000e+00 -2.27887536e-04 1667.131 55502.540 38.509 38.509 0.002100 -4.58165506e+01 -1.16841272e+02 7.10247211e+01 3.69798039e-10 0.00000000e+00 -2.09901569e-04 1611.262 55502.540 41.224 41.224 0.002200 -4.52925873e+01 -1.20885721e+02 7.55931337e+01 3.66188000e-10 0.00000000e+00 -1.93483425e-04 1553.518 55502.540 43.875 43.875 0.002300 -4.47494292e+01 -1.24774693e+02 8.00252638e+01 2.92591080e-10 0.00000000e+00 -1.78798794e-04 1493.848 55502.540 46.448 46.448 0.002400 -4.41928304e+01 -1.28490538e+02 8.42977073e+01 2.74463280e-10 0.00000000e+00 -1.65994093e-04 1432.512 55502.540 48.928 48.928 0.002500 -4.36307242e+01 -1.32020211e+02 8.83894866e+01 3.39879592e-10 0.00000000e+00 -1.55197535e-04 1369.462 55502.540 51.302 51.302 0.002600 -4.30646106e+01 -1.35348008e+02 9.22833976e+01 3.16348081e-10 0.00000000e+00 -1.46501250e-04 1305.077 55502.540 53.563 53.563 0.002700 -4.24945455e+01 -1.38459653e+02 9.59651075e+01 3.04165754e-10 0.00000000e+00 -1.39966202e-04 1239.237 55502.540 55.699 55.699 0.002800 -4.19141865e+01 -1.41338143e+02 9.94239567e+01 2.54418814e-10 0.00000000e+00 -1.35645734e-04 1172.335 55502.540 57.707 57.707 0.002900 -4.13219359e+01 -1.43974975e+02 1.02653040e+02 3.18905345e-10 0.00000000e+00 -1.33548155e-04 1104.557 55502.540 59.581 59.581 0.003000 -4.07231133e+01 -1.46371940e+02 1.05648826e+02 3.47612880e-10 0.00000000e+00 -1.33657127e-04 1036.109 55502.540 61.320 61.320 0.003100 -4.01158497e+01 -1.48527275e+02 1.08411426e+02 3.08919351e-10 0.00000000e+00 -1.35908840e-04 967.097 55502.540 62.924 62.924 0.003200 -3.95059329e+01 -1.50450284e+02 1.10944351e+02 3.32603873e-10 0.00000000e+00 -1.40235840e-04 897.892 55502.540 64.394 64.394 0.003300 -3.88990003e+01 -1.52152894e+02 1.13253893e+02 3.19198921e-10 0.00000000e+00 -1.46530613e-04 828.463 55502.540 65.734 65.734 0.003400 -3.82971423e+01 -1.53646996e+02 1.15349854e+02 4.28480394e-10 0.00000000e+00 -1.54654272e-04 759.009 55502.540 66.951 66.951 0.003500 -3.76971940e+01 -1.54942247e+02 1.17245053e+02 3.84777762e-10 0.00000000e+00 -1.64452413e-04 689.763 55502.540 68.051 68.051 0.003600 -3.70974291e+01 -1.56052646e+02 1.18955216e+02 3.55883538e-10 0.00000000e+00 -1.75750926e-04 621.115 55502.540 69.043 69.043 0.003700 -3.64960742e+01 -1.56994286e+02 1.20498212e+02 4.15904192e-10 0.00000000e+00 -1.88382443e-04 553.067 55502.540 69.939 69.939 0.003800 -3.58949860e+01 -1.57788828e+02 1.21893842e+02 4.08635794e-10 0.00000000e+00 -2.02140640e-04 485.887 55502.540 70.749 70.749 0.003900 -3.53044567e+01 -1.58468218e+02 1.23163761e+02 4.31145278e-10 0.00000000e+00 -2.16784805e-04 419.735 55502.540 71.486 71.486 0.004000 -3.47161532e+01 -1.59047120e+02 1.24330967e+02 4.34251625e-10 0.00000000e+00 -2.32105042e-04 354.970 55502.540 72.163 72.163 0.004100 -3.41288922e+01 -1.59548541e+02 1.25419648e+02 4.03396808e-10 0.00000000e+00 -2.47845408e-04 291.703 55502.540 72.795 72.795 0.004200 -3.35502572e+01 -1.60004873e+02 1.26454616e+02 3.68999306e-10 0.00000000e+00 -2.63746059e-04 230.185 55502.540 73.396 73.396 0.004300 -3.29782690e+01 -1.60439388e+02 1.27461119e+02 4.87066111e-10 0.00000000e+00 -2.79601439e-04 170.516 55502.540 73.980 73.980 0.004400 -3.24236124e+01 -1.60887637e+02 1.28464024e+02 4.46718743e-10 0.00000000e+00 -2.95139900e-04 112.973 55502.540 74.562 74.562 0.004500 -3.18847618e+01 -1.61372700e+02 1.29487939e+02 4.84939328e-10 0.00000000e+00 -3.10133419e-04 57.686 55502.540 75.157 75.157 0.004600 -3.13561349e+01 -1.61912680e+02 1.30556545e+02 5.14681337e-10 0.00000000e+00 -3.24348956e-04 4.794 55502.540 75.777 75.777 0.004700 -3.08363566e+01 -1.62528759e+02 1.31692402e+02 5.48152719e-10 0.00000000e+00 -3.37616789e-04 -45.471 55502.540 76.436 76.436 0.004800 -3.03322970e+01 -1.63248754e+02 1.32916457e+02 5.69794651e-10 0.00000000e+00 -3.49712571e-04 -93.024 55502.540 77.147 77.147 0.004900 -2.98324662e+01 -1.64080436e+02 1.34247969e+02 6.16537741e-10 0.00000000e+00 -3.60474705e-04 -137.715 55502.540 77.919 77.919 0.005000 -2.93551696e+01 -1.65058960e+02 1.35703790e+02 5.33299651e-10 0.00000000e+00 -3.69706436e-04 -179.306 55502.540 78.764 78.764