| 1 |
####################################################### |
| 2 |
# RNEMD { |
| 3 |
# exchangeMethod = "VSS"; |
| 4 |
# fluxType = "KE+Px"; |
| 5 |
# exchangeTime = 2; |
| 6 |
# objectSelection = "select SPCE_RB_0"; |
| 7 |
# selectionA = "select wrappedz > -8.07743 && wrappedz < 8.07743"; |
| 8 |
# selectionB = "select wrappedz > 72.6969 && wrappedz < 88.8517"; |
| 9 |
# } |
| 10 |
####################################################### |
| 11 |
# RNEMD report: |
| 12 |
# running time = 1000000 fs |
| 13 |
# Target flux: |
| 14 |
# kinetic = -9e-07 (kcal/mol/A^2/fs) |
| 15 |
# momentum = [ 1e-06, 0, 0 ] (amu/A/fs^2) |
| 16 |
# angular momentum = [ 0, 0, 0 ] (amu/A^2/fs^2) |
| 17 |
# Target one-time exchanges: |
| 18 |
# kinetic = -0.008190221 (kcal/mol) |
| 19 |
# momentum = [ 0.0091002455, 0, 0 ] (amu*A/fs) |
| 20 |
# angular momentum = [ 0, 0, 0 ] (amu*A^2/fs) |
| 21 |
# Actual exchange totals: |
| 22 |
# kinetic = -4095.1023 (kcal/mol) |
| 23 |
# momentum = [ 4550.1136, 0, 0 ] (amu*A/fs) |
| 24 |
# angular momentum = [ 0, 0, 0 ] (amu*A^2/fs) |
| 25 |
# Actual flux: |
| 26 |
# kinetic = -8.999982e-07 (kcal/mol/A^2/fs) |
| 27 |
# momentum = [ 9.99998e-07, 0, 0 ] (amu/A/fs^2) |
| 28 |
# angular momentum = [ 0, 0, 0 ] (amu/A^2/fs^2) |
| 29 |
# Exchange statistics: |
| 30 |
# attempted = 499999 |
| 31 |
# failed = 0 |
| 32 |
####################################################### |
| 33 |
# Z(Angstroms) Temperature(K) Velocity(angstroms/fs) Density(g cm^-3) |
| 34 |
1.6154856 227.06719 -3.4120455e-05 -3.0388796e-06 9.3618588e-08 0.97899423 |
| 35 |
4.8464569 227.08884 -3.0084544e-05 -1.4910863e-06 -1.2356456e-08 0.98039419 |
| 36 |
8.0774282 226.81357 -2.8229647e-05 -8.6481526e-07 1.3942656e-08 0.98049629 |
| 37 |
11.3084 226.70175 -2.2920387e-05 -1.4665803e-06 -7.0040048e-08 0.98592934 |
| 38 |
14.539371 226.73903 -1.9668142e-05 -1.1917425e-06 -8.9029148e-08 0.98843021 |
| 39 |
17.770342 226.306 -1.7001158e-05 -1.8280549e-07 -8.2934167e-08 0.98561747 |
| 40 |
21.001313 225.82143 -1.3242974e-05 -1.4814175e-07 5.388988e-08 0.98498414 |
| 41 |
24.232285 225.42507 -9.1870825e-06 -3.9884368e-07 3.1269973e-09 0.98363304 |
| 42 |
27.463256 225.34516 -6.072344e-06 -2.1788323e-06 -6.5322724e-08 0.9774969 |
| 43 |
30.694227 225.12254 -2.0407592e-06 -1.3905802e-06 -1.141216e-07 0.98182271 |
| 44 |
33.925199 224.97662 9.0353684e-07 -1.9495496e-06 -3.6514728e-08 0.98278526 |
| 45 |
37.15617 224.78448 4.5884049e-06 -1.1781285e-06 -2.1901796e-07 0.98235434 |
| 46 |
40.387141 224.49077 7.2600151e-06 -2.1699933e-07 -2.0396033e-07 0.98091793 |
| 47 |
43.618112 224.23039 9.9786116e-06 4.8072311e-07 -1.792332e-07 0.98387208 |
| 48 |
46.849084 224.01463 1.218549e-05 6.0980309e-07 -1.7203385e-07 0.99272878 |
| 49 |
50.080055 223.7114 1.5852378e-05 8.5179949e-07 -1.1074495e-07 0.98363913 |
| 50 |
53.311026 223.37652 1.6208301e-05 -3.4888322e-08 -6.0386695e-08 0.90152375 |
| 51 |
56.541998 223.1901 1.8255696e-05 4.4536369e-07 3.4142566e-08 1.0737573 |
| 52 |
59.772969 222.98365 1.6522486e-05 3.5101738e-07 -5.8335283e-08 0.87263081 |
| 53 |
63.00394 222.51929 1.7394977e-05 3.6473774e-07 -6.6655665e-08 1.0529616 |
| 54 |
66.234912 222.36718 1.7825362e-05 4.4730071e-07 -3.7331842e-08 0.90029858 |
| 55 |
69.465883 222.32826 1.7876516e-05 8.511866e-07 -3.1445682e-08 1.0270891 |
| 56 |
72.696854 222.20264 1.7755024e-05 7.8487759e-08 -9.1583036e-08 0.92632811 |
| 57 |
75.927825 222.03894 1.7771385e-05 6.3688773e-08 -1.10064e-07 1.000266 |
| 58 |
79.158797 221.94516 1.8167151e-05 6.9153057e-07 -1.289649e-07 0.95320972 |
| 59 |
82.389768 222.03666 1.7327112e-05 4.0325623e-07 -7.386683e-08 0.97253437 |
| 60 |
85.620739 222.05487 1.8510883e-05 4.0957953e-09 -5.2430921e-08 0.98093475 |
| 61 |
88.851711 222.16603 1.7886415e-05 9.2673862e-07 -9.9979981e-08 0.94484191 |
| 62 |
92.082682 222.20549 1.7843044e-05 -5.5465214e-07 -6.7819098e-08 1.0086328 |
| 63 |
95.313653 222.5406 1.650163e-05 4.3345307e-07 -9.9117728e-09 0.91632102 |
| 64 |
98.544625 222.63572 1.8706667e-05 -2.2941427e-07 -1.2653203e-07 1.0370097 |
| 65 |
101.7756 222.93722 1.8276237e-05 1.0049083e-06 -2.3255305e-09 0.87943202 |
| 66 |
105.00657 223.16669 1.7211037e-05 -9.4505915e-07 -6.9040754e-08 1.0612484 |
| 67 |
108.23754 223.64884 1.6783363e-05 6.8536547e-07 -1.084515e-07 0.91579679 |
| 68 |
111.46851 223.81593 1.5384066e-05 4.9686258e-07 1.0472045e-08 0.97984321 |
| 69 |
114.69948 224.18022 1.1291651e-05 -7.379344e-09 1.3718008e-07 0.98715206 |
| 70 |
117.93045 224.27818 1.0160359e-05 -7.2887846e-07 7.2395998e-08 0.985797 |
| 71 |
121.16142 224.51325 5.8032102e-06 3.2995113e-07 2.6680417e-08 0.98753309 |
| 72 |
124.39239 224.57802 2.1307765e-06 1.0554399e-06 1.072067e-07 0.9881561 |
| 73 |
127.62337 224.94251 -2.1942184e-06 5.3312123e-07 2.8391001e-08 0.97964317 |
| 74 |
130.85434 225.08711 -4.5439358e-06 8.7336176e-07 1.2899492e-07 0.98677667 |
| 75 |
134.08531 225.39291 -7.1967052e-06 2.3671135e-06 1.5572856e-07 0.99247366 |
| 76 |
137.31628 225.77215 -1.2873011e-05 4.906521e-08 2.0637206e-07 0.98115019 |
| 77 |
140.54725 226.02841 -1.5725239e-05 1.7573138e-06 2.4395412e-07 0.97821237 |
| 78 |
143.77822 226.21327 -1.9620418e-05 1.192841e-06 1.4511026e-07 0.97990742 |
| 79 |
147.00919 226.71711 -2.4082294e-05 1.419798e-06 1.8306921e-07 0.98547667 |
| 80 |
150.24017 226.83243 -2.9459811e-05 1.1985477e-06 2.4606341e-07 0.98392992 |
| 81 |
153.47114 227.31455 -3.485628e-05 -3.9732673e-07 1.5459949e-07 0.98835264 |
| 82 |
156.70211 227.58804 -3.8731146e-05 4.6668954e-07 5.5927463e-08 0.98368474 |
| 83 |
159.93308 227.59406 -3.7396451e-05 -1.5908722e-06 1.4809909e-07 0.97663087 |
| 84 |
####################################################### |
| 85 |
# 95% confidence intervals in those quantities follow: |
| 86 |
####################################################### |
| 87 |
# 0 0.0235256 5.7734781e-07 5.7397889e-07 5.7263782e-07 7.1507136e-05 |
| 88 |
# 0 0.023464381 5.7390022e-07 5.7258605e-07 5.7357875e-07 7.6620047e-05 |
| 89 |
# 0 0.023467653 5.8078685e-07 5.630169e-07 5.7200734e-07 7.5061339e-05 |
| 90 |
# 0 0.023156256 5.7699935e-07 5.7461191e-07 5.7606256e-07 7.4782325e-05 |
| 91 |
# 0 0.023168374 5.7298112e-07 5.6211207e-07 5.6538232e-07 7.5036005e-05 |
| 92 |
# 0 0.023137122 5.6828123e-07 5.6680787e-07 5.7051675e-07 7.1164188e-05 |
| 93 |
# 0 0.023209231 5.6669309e-07 5.6936473e-07 5.7230465e-07 7.3094398e-05 |
| 94 |
# 0 0.023146642 5.6624427e-07 5.6750113e-07 5.7017497e-07 7.2113264e-05 |
| 95 |
# 0 0.023226193 5.7292262e-07 5.6583781e-07 5.7350459e-07 8.1534206e-05 |
| 96 |
# 0 0.023216908 5.6467996e-07 5.7069785e-07 5.7169329e-07 7.7017666e-05 |
| 97 |
# 0 0.023344909 5.6638854e-07 5.6326071e-07 5.6972604e-07 7.2925393e-05 |
| 98 |
# 0 0.022993804 5.6371134e-07 5.6106824e-07 5.6912265e-07 7.5715349e-05 |
| 99 |
# 0 0.023034886 5.6929293e-07 5.6097336e-07 5.6760431e-07 7.5159488e-05 |
| 100 |
# 0 0.02323584 5.7154528e-07 5.6514415e-07 5.6308476e-07 6.8203885e-05 |
| 101 |
# 0 0.022876219 5.6482277e-07 5.6305884e-07 5.661932e-07 6.7774414e-05 |
| 102 |
# 0 0.023009453 5.6920717e-07 5.5778557e-07 5.6869798e-07 7.8067084e-05 |
| 103 |
# 0 0.024105213 5.9601261e-07 5.9052038e-07 5.8950546e-07 7.2357871e-05 |
| 104 |
# 0 0.022086351 5.4442455e-07 5.4121613e-07 5.4589219e-07 0.00011948696 |
| 105 |
# 0 0.024317539 6.0327776e-07 6.0328097e-07 6.0291524e-07 0.00013087188 |
| 106 |
# 0 0.021888105 5.4443731e-07 5.4443077e-07 5.4565766e-07 0.00014085339 |
| 107 |
# 0 0.024023476 5.9172514e-07 5.9786451e-07 5.9658906e-07 0.00014150349 |
| 108 |
# 0 0.022389414 5.4929228e-07 5.5630073e-07 5.5773624e-07 0.00014436107 |
| 109 |
# 0 0.023763242 5.8575441e-07 5.7553253e-07 5.8781247e-07 0.00014455731 |
| 110 |
# 0 0.022590288 5.602569e-07 5.5891549e-07 5.6272655e-07 0.00014461618 |
| 111 |
# 0 0.023130235 5.7689898e-07 5.7807716e-07 5.79034e-07 0.00014465148 |
| 112 |
# 0 0.023096963 5.6759987e-07 5.6711236e-07 5.7008784e-07 0.00014198881 |
| 113 |
# 0 0.02313712 5.6208211e-07 5.6406763e-07 5.7208904e-07 0.0001419774 |
| 114 |
# 0 0.023419742 5.7130247e-07 5.8008928e-07 5.8732653e-07 0.00013757697 |
| 115 |
# 0 0.022859195 5.5692961e-07 5.5996398e-07 5.6671556e-07 0.00013748545 |
| 116 |
# 0 0.023888373 5.9003032e-07 5.8677535e-07 5.9500809e-07 0.0001305227 |
| 117 |
# 0 0.022252048 5.5827143e-07 5.5402012e-07 5.5538881e-07 0.0001299917 |
| 118 |
# 0 0.024223928 6.02161e-07 6.0395649e-07 6.0473101e-07 0.00011186734 |
| 119 |
# 0 0.022200915 5.4903688e-07 5.4421202e-07 5.4738536e-07 0.0001010736 |
| 120 |
# 0 0.023964067 5.9647051e-07 5.9845747e-07 5.8865977e-07 7.1779605e-05 |
| 121 |
# 0 0.023021126 5.6853123e-07 5.7885269e-07 5.6670107e-07 7.3974071e-05 |
| 122 |
# 0 0.022838653 5.6771268e-07 5.7665185e-07 5.7005509e-07 7.3363593e-05 |
| 123 |
# 0 0.022753753 5.7691073e-07 5.7253482e-07 5.7123012e-07 7.6329536e-05 |
| 124 |
# 0 0.022788462 5.6737805e-07 5.6847587e-07 5.673194e-07 7.0295983e-05 |
| 125 |
# 0 0.022952159 5.6855193e-07 5.7210628e-07 5.6716807e-07 7.8986785e-05 |
| 126 |
# 0 0.023037929 5.6843937e-07 5.7611283e-07 5.6929134e-07 7.3580043e-05 |
| 127 |
# 0 0.023217254 5.7297763e-07 5.6689954e-07 5.6834482e-07 7.0299396e-05 |
| 128 |
# 0 0.023183145 5.6513178e-07 5.6405333e-07 5.6991713e-07 6.9518903e-05 |
| 129 |
# 0 0.023176701 5.7211493e-07 5.7560665e-07 5.7259293e-07 7.1481522e-05 |
| 130 |
# 0 0.023196474 5.7358467e-07 5.7302794e-07 5.7089805e-07 7.7955113e-05 |
| 131 |
# 0 0.02322321 5.779506e-07 5.7539811e-07 5.6648545e-07 7.6018032e-05 |
| 132 |
# 0 0.023241711 5.7304495e-07 5.7628735e-07 5.7330003e-07 7.0769411e-05 |
| 133 |
# 0 0.023417839 5.6468819e-07 5.6997363e-07 5.7242174e-07 7.2149448e-05 |
| 134 |
# 0 0.023357998 5.7123657e-07 5.7211934e-07 5.7046831e-07 6.9960558e-05 |
| 135 |
# 0 0.02346616 5.6944268e-07 5.7303624e-07 5.7395935e-07 6.8312005e-05 |
| 136 |
# 0 0.023258533 5.7686348e-07 5.7617138e-07 5.780653e-07 7.3738814e-05 |
