# 3.0.3.1 # Test energies # Simulation started on Wed Jun 20 17:40:49 2012 # sum_i q_i = -1.000000, sum_i q_i^2 = 27.263950 # N atoms = 272 # N dof = 816 ( 816 ) # N groups = 272 # 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 3.42191880e+02 3.42191880e+02 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.70812228e-04 -15.551 979501.678 0.000 0.000 0.000100 3.42255214e+02 3.42186884e+02 6.83306983e-02 3.05390064e-11 0.00000000e+00 -1.70798579e-04 -15.549 979501.678 0.085 0.085 0.000200 3.42389464e+02 3.42116222e+02 2.73241990e-01 7.13402564e-11 0.00000000e+00 -1.70620040e-04 -15.549 979501.678 0.338 0.338 0.000300 3.42563885e+02 3.41949488e+02 6.14396650e-01 8.76768805e-11 0.00000000e+00 -1.70211114e-04 -15.556 979501.678 0.761 0.761 0.000400 3.42743205e+02 3.41652184e+02 1.09102161e+00 1.26487540e-10 0.00000000e+00 -1.69516786e-04 -15.533 979501.678 1.351 1.351 0.000500 3.42919895e+02 3.41218038e+02 1.70185680e+00 1.19409069e-10 0.00000000e+00 -1.68530877e-04 -15.525 979501.678 2.107 2.107 0.000600 3.43086166e+02 3.40640941e+02 2.44522456e+00 1.12610571e-10 0.00000000e+00 -1.67292709e-04 -15.505 979501.678 3.027 3.027 0.000700 3.43241022e+02 3.39922018e+02 3.31900391e+00 1.86222856e-10 0.00000000e+00 -1.65757052e-04 -15.481 979501.678 4.109 4.109 0.000800 3.43372397e+02 3.39051882e+02 4.32051432e+00 1.18396183e-10 0.00000000e+00 -1.63910449e-04 -15.446 979501.678 5.348 5.348 0.000900 3.43513157e+02 3.38066505e+02 5.44665228e+00 1.13412377e-10 0.00000000e+00 -1.61855113e-04 -15.395 979501.678 6.743 6.743 0.001000 3.43664213e+02 3.36970016e+02 6.69419639e+00 9.97728717e-11 0.00000000e+00 -1.59596820e-04 -15.335 979501.678 8.287 8.287 0.001100 3.43796204e+02 3.35736799e+02 8.05940508e+00 9.73322724e-11 0.00000000e+00 -1.57090387e-04 -15.262 979501.678 9.977 9.977 0.001200 3.43931617e+02 3.34393509e+02 9.53810756e+00 1.07934588e-10 0.00000000e+00 -1.54398261e-04 -15.264 979501.678 11.808 11.808 0.001300 3.44071851e+02 3.32945802e+02 1.11260494e+01 9.34624933e-11 0.00000000e+00 -1.51547082e-04 -15.185 979501.678 13.773 13.773 0.001400 3.44238425e+02 3.31419688e+02 1.28187369e+01 9.16008951e-11 0.00000000e+00 -1.48570319e-04 -15.104 979501.678 15.869 15.869 0.001500 3.44415413e+02 3.29803904e+02 1.46115087e+01 7.46193078e-11 0.00000000e+00 -1.45449242e-04 -15.037 979501.678 18.088 18.088 0.001600 3.44604547e+02 3.28105153e+02 1.64993947e+01 9.39212967e-11 0.00000000e+00 -1.42227963e-04 -15.011 979501.678 20.425 20.425 0.001700 3.44795167e+02 3.26317846e+02 1.84773211e+01 1.24373819e-10 0.00000000e+00 -1.38883458e-04 -14.905 979501.678 22.874 22.874 0.001800 3.44988457e+02 3.24448822e+02 2.05396349e+01 1.36490332e-10 0.00000000e+00 -1.35404349e-04 -14.838 979501.678 25.427 25.427 0.001900 3.45198564e+02 3.22517788e+02 2.26807763e+01 1.55140029e-10 0.00000000e+00 -1.31870606e-04 -14.732 979501.678 28.077 28.077 0.002000 3.45431837e+02 3.20536667e+02 2.48951696e+01 1.24596625e-10 0.00000000e+00 -1.28267581e-04 -14.699 979501.678 30.819 30.819 0.002100 3.45663550e+02 3.18486798e+02 2.71767513e+01 1.57642193e-10 0.00000000e+00 -1.24614815e-04 -14.738 979501.678 33.643 33.643 0.002200 3.45901260e+02 3.16381655e+02 2.95196044e+01 1.82580280e-10 0.00000000e+00 -1.20920201e-04 -14.623 979501.678 36.543 36.543 0.002300 3.46156025e+02 3.14237941e+02 3.19180838e+01 1.57025080e-10 0.00000000e+00 -1.17224541e-04 -14.506 979501.678 39.512 39.512 0.002400 3.46395650e+02 3.12029557e+02 3.43660922e+01 1.66268575e-10 0.00000000e+00 -1.13481557e-04 -14.359 979501.678 42.543 42.543 0.002500 3.46638901e+02 3.09781509e+02 3.68573912e+01 1.94724644e-10 0.00000000e+00 -1.09759280e-04 -14.254 979501.678 45.627 45.627 0.002600 3.46886704e+02 3.07500601e+02 3.93861036e+01 1.63419011e-10 0.00000000e+00 -1.06056339e-04 -14.154 979501.678 48.757 48.757 0.002700 3.47139323e+02 3.05192950e+02 4.19463729e+01 1.59924483e-10 0.00000000e+00 -1.02381233e-04 -14.044 979501.678 51.927 51.927 0.002800 3.47383254e+02 3.02851147e+02 4.45321068e+01 1.68842565e-10 0.00000000e+00 -9.87340340e-05 -13.931 979501.678 55.128 55.128 0.002900 3.47631794e+02 3.00494320e+02 4.71374736e+01 1.91197868e-10 0.00000000e+00 -9.51493688e-05 -13.870 979501.678 58.353 58.353 0.003000 3.47883902e+02 2.98127012e+02 4.97568906e+01 1.90862194e-10 0.00000000e+00 -9.16031290e-05 -13.915 979501.678 61.596 61.596 0.003100 3.48150552e+02 2.95765915e+02 5.23846370e+01 1.52555779e-10 0.00000000e+00 -8.81424402e-05 -13.786 979501.678 64.849 64.849 0.003200 3.48437464e+02 2.93422267e+02 5.50151975e+01 1.54945074e-10 0.00000000e+00 -8.47533000e-05 -13.679 979501.678 68.105 68.105 0.003300 3.48725381e+02 2.91082437e+02 5.76429441e+01 1.85154270e-10 0.00000000e+00 -8.14230672e-05 -13.750 979501.678 71.358 71.358 0.003400 3.49011764e+02 2.88749110e+02 6.02626533e+01 1.30508299e-10 0.00000000e+00 -7.81878266e-05 -13.622 979501.678 74.601 74.601 0.003500 3.49301339e+02 2.86431219e+02 6.28701202e+01 1.45071274e-10 0.00000000e+00 -7.50866953e-05 -13.342 979501.678 77.829 77.829 0.003600 3.49579975e+02 2.84120105e+02 6.54598700e+01 8.25508891e-11 0.00000000e+00 -7.20065879e-05 -13.286 979501.678 81.035 81.035 0.003700 3.49854098e+02 2.81827629e+02 6.80264690e+01 6.31037835e-11 0.00000000e+00 -6.90102998e-05 -13.225 979501.678 84.212 84.212 0.003800 3.50127783e+02 2.79562446e+02 7.05653369e+01 9.58796394e-11 0.00000000e+00 -6.61180222e-05 -13.125 979501.678 87.355 87.355 0.003900 3.50389713e+02 2.77318274e+02 7.30714390e+01 1.02855503e-10 0.00000000e+00 -6.32985607e-05 -13.027 979501.678 90.457 90.457 0.004000 3.50649022e+02 2.75108788e+02 7.55402340e+01 9.47304323e-11 0.00000000e+00 -6.05805688e-05 -12.956 979501.678 93.514 93.514 0.004100 3.50904270e+02 2.72937178e+02 7.79670919e+01 1.12664806e-10 0.00000000e+00 -5.79323253e-05 -12.910 979501.678 96.518 96.518 0.004200 3.51166566e+02 2.70818377e+02 8.03481892e+01 1.41803949e-10 0.00000000e+00 -5.54265235e-05 -12.733 979501.678 99.466 99.466 0.004300 3.51427228e+02 2.68747500e+02 8.26797281e+01 1.24520402e-10 0.00000000e+00 -5.29860636e-05 -12.655 979501.678 102.352 102.352 0.004400 3.51679735e+02 2.66722189e+02 8.49575464e+01 1.57372481e-10 0.00000000e+00 -5.06358318e-05 -12.611 979501.678 105.172 105.172 0.004500 3.51919317e+02 2.64741939e+02 8.71773782e+01 1.89569336e-10 0.00000000e+00 -4.83629984e-05 -12.532 979501.678 107.920 107.920 0.004600 3.52155169e+02 2.62820028e+02 8.93351411e+01 1.31260267e-10 0.00000000e+00 -4.62251327e-05 -12.252 979501.678 110.591 110.591 0.004700 3.52389515e+02 2.60962157e+02 9.14273573e+01 1.44839674e-10 0.00000000e+00 -4.41565057e-05 -12.160 979501.678 113.181 113.181 0.004800 3.52623851e+02 2.59172813e+02 9.34510378e+01 1.55326189e-10 0.00000000e+00 -4.21733684e-05 -11.965 979501.678 115.686 115.686 0.004900 3.52861776e+02 2.57458953e+02 9.54028228e+01 1.12544608e-10 0.00000000e+00 -4.03362563e-05 -12.024 979501.678 118.102 118.102 0.005000 3.53086123e+02 2.55805932e+02 9.72801909e+01 1.35420280e-10 0.00000000e+00 -3.85620012e-05 -11.935 979501.678 120.426 120.426