| 1 |
####################################################### |
| 2 |
# RNEMD { |
| 3 |
# exchangeMethod = "VSS"; |
| 4 |
# fluxType = "KE+Px"; |
| 5 |
# exchangeTime = 2; |
| 6 |
# objectSelection = "select SPCE_RB_0"; |
| 7 |
# selectionA = "select wrappedz > -4.6512 && wrappedz < 4.6512"; |
| 8 |
# selectionB = "select wrappedz > 41.8608 && wrappedz < 51.1632"; |
| 9 |
# } |
| 10 |
####################################################### |
| 11 |
# RNEMD report: |
| 12 |
# running time = 1000000 fs |
| 13 |
# Target flux: |
| 14 |
# kinetic = -1e-06 (kcal/mol/A^2/fs) |
| 15 |
# momentum = [ 1.5e-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 = -0.0044213919 (kcal/mol) |
| 19 |
# momentum = [ 0.0066320879, 0, 0 ] (amu*A/fs) |
| 20 |
# angular momentum = [ 0, 0, 0 ] (amu*A^2/fs) |
| 21 |
# Actual exchange totals: |
| 22 |
# kinetic = -2210.6915 (kcal/mol) |
| 23 |
# momentum = [ 3316.0373, 0, 0 ] (amu*A/fs) |
| 24 |
# angular momentum = [ 0, 0, 0 ] (amu*A^2/fs) |
| 25 |
# Actual flux: |
| 26 |
# kinetic = -9.99998e-07 (kcal/mol/A^2/fs) |
| 27 |
# momentum = [ 1.499997e-06, 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 |
1.5503987 226.90557 -3.6071071e-05 -2.0154509e-06 5.3560215e-08 1.0075432 |
| 35 |
4.6511961 226.59985 -3.0635392e-05 -2.4388005e-06 1.5524419e-07 1.0105983 |
| 36 |
7.7519935 226.50108 -2.0169351e-05 -2.583851e-06 1.0682665e-07 0.99741378 |
| 37 |
10.852791 226.19251 -1.3019182e-05 3.505772e-07 4.4195488e-08 1.0091441 |
| 38 |
13.953588 225.98559 -4.547836e-06 2.819081e-07 5.8340769e-08 1.0015287 |
| 39 |
17.054386 225.39792 1.7782453e-06 7.235107e-07 -1.1635685e-07 1.0100965 |
| 40 |
20.155183 225.0889 8.9357962e-06 2.3796154e-06 -1.2982401e-08 1.0146065 |
| 41 |
23.25598 224.45272 1.2030384e-05 2.715113e-06 -8.1757243e-08 1.0135698 |
| 42 |
26.356778 224.30468 1.687214e-05 1.3816049e-06 -6.5334326e-08 0.99918877 |
| 43 |
29.457575 224.10065 1.7444695e-05 1.8560025e-06 -6.7822631e-08 0.99498891 |
| 44 |
32.558373 223.86285 1.9964609e-05 1.5919444e-06 -1.8556183e-08 0.9454133 |
| 45 |
35.65917 223.54857 2.0406315e-05 1.0367286e-06 4.9194323e-08 0.94459391 |
| 46 |
38.759967 223.36312 1.8047096e-05 1.6086556e-06 -1.3934737e-07 1.0230437 |
| 47 |
41.860765 223.32786 1.9459581e-05 1.7391213e-06 -8.6095708e-08 1.0008599 |
| 48 |
44.961562 223.13596 1.964556e-05 1.052097e-07 -1.3407203e-07 0.9392083 |
| 49 |
48.062359 222.95503 1.917794e-05 2.0628807e-06 -1.5978258e-07 0.94035566 |
| 50 |
51.163157 222.82545 1.9549661e-05 1.0282725e-06 -2.3954015e-07 1.028803 |
| 51 |
54.263954 223.01164 1.8678951e-05 1.0248745e-06 -1.8099312e-07 0.99741474 |
| 52 |
57.364752 223.32836 2.049854e-05 1.5164026e-07 -1.1470387e-08 0.93187876 |
| 53 |
60.465549 223.98547 1.7988105e-05 1.2446855e-06 -3.439017e-07 0.98114429 |
| 54 |
63.566346 224.68682 1.815931e-05 4.1669668e-07 -1.9485641e-07 0.97462996 |
| 55 |
66.667144 225.17563 1.4787831e-05 2.1730774e-07 -4.3425428e-08 0.99923096 |
| 56 |
69.767941 225.34454 5.9855066e-06 7.8076632e-07 -1.1456717e-09 1.0059904 |
| 57 |
72.868739 225.62908 -9.4545464e-08 -1.9441414e-06 3.2334343e-08 1.0078739 |
| 58 |
75.969536 225.82158 -9.370166e-06 -1.8802082e-06 1.9728235e-07 1.014576 |
| 59 |
79.070333 226.06604 -1.8013325e-05 -5.0341937e-07 1.8541653e-07 1.0088078 |
| 60 |
82.171131 226.23356 -2.5084884e-05 -2.3025096e-06 2.047129e-07 1.0119779 |
| 61 |
85.271928 226.4926 -3.4175487e-05 -2.4774455e-06 3.1782216e-07 0.99892368 |
| 62 |
88.372725 226.85495 -4.3725113e-05 -4.0171427e-06 3.3165928e-08 1.0159651 |
| 63 |
91.473523 227.12986 -4.5829638e-05 -1.532902e-06 3.8940367e-08 1.0130547 |
| 64 |
####################################################### |
| 65 |
# 95% confidence intervals in those quantities follow: |
| 66 |
####################################################### |
| 67 |
# 0 0.033671317 8.3111717e-07 8.1890749e-07 8.2566708e-07 0.0001060322 |
| 68 |
# 0 0.033642706 8.1813863e-07 8.3091036e-07 8.2450192e-07 0.0001053183 |
| 69 |
# 0 0.033857692 8.2521605e-07 8.3449792e-07 8.3855814e-07 0.0001112863 |
| 70 |
# 0 0.033495647 8.2248947e-07 8.3831441e-07 8.2006006e-07 0.00010898596 |
| 71 |
# 0 0.033423181 8.2379736e-07 8.2859097e-07 8.2908831e-07 0.0001021364 |
| 72 |
# 0 0.033647597 8.1901095e-07 8.1230174e-07 8.2146215e-07 0.000113063 |
| 73 |
# 0 0.033681302 8.157473e-07 8.1917517e-07 8.1868369e-07 0.00010762941 |
| 74 |
# 0 0.033444027 8.23913e-07 8.2229825e-07 8.1871551e-07 0.00011258587 |
| 75 |
# 0 0.033814898 8.3273051e-07 8.2100433e-07 8.2355729e-07 0.00010190172 |
| 76 |
# 0 0.033491866 8.2174689e-07 8.2073606e-07 8.3087979e-07 0.00010000409 |
| 77 |
# 0 0.034258027 8.4156781e-07 8.4418305e-07 8.4917574e-07 9.2117481e-05 |
| 78 |
# 0 0.034333944 8.4389432e-07 8.4001782e-07 8.4680125e-07 8.1718786e-05 |
| 79 |
# 0 0.033025976 8.2024722e-07 8.1555147e-07 8.1013136e-07 7.8486002e-05 |
| 80 |
# 0 0.033049802 8.2072903e-07 8.1749997e-07 8.2322028e-07 8.236462e-05 |
| 81 |
# 0 0.034384261 8.6013413e-07 8.47394e-07 8.4497068e-07 8.4899726e-05 |
| 82 |
# 0 0.034333166 8.6228897e-07 8.4679197e-07 8.4901885e-07 7.8695184e-05 |
| 83 |
# 0 0.032902586 8.172719e-07 8.1019296e-07 8.1656674e-07 7.6690475e-05 |
| 84 |
# 0 0.033361902 8.1995139e-07 8.3314263e-07 8.218669e-07 8.0524596e-05 |
| 85 |
# 0 0.034669719 8.6675844e-07 8.513172e-07 8.5089867e-07 8.8305397e-05 |
| 86 |
# 0 0.033703863 8.3892975e-07 8.2852622e-07 8.3596976e-07 8.9395989e-05 |
| 87 |
# 0 0.034191135 8.4426231e-07 8.4090672e-07 8.3773933e-07 0.00011137269 |
| 88 |
# 0 0.033741831 8.1695899e-07 8.2380348e-07 8.3025644e-07 0.00010277159 |
| 89 |
# 0 0.03379645 8.2058983e-07 8.1963384e-07 8.2265908e-07 0.00011009549 |
| 90 |
# 0 0.033410699 8.1822303e-07 8.1077169e-07 8.2940542e-07 0.00010943442 |
| 91 |
# 0 0.033346279 8.1349215e-07 8.2467937e-07 8.2872418e-07 0.0001187982 |
| 92 |
# 0 0.033830236 8.2855794e-07 8.1888975e-07 8.236458e-07 0.00010691434 |
| 93 |
# 0 0.033644768 8.235446e-07 8.1462212e-07 8.2427246e-07 0.0001066702 |
| 94 |
# 0 0.03392502 8.4114826e-07 8.218205e-07 8.2572541e-07 0.00011582796 |
| 95 |
# 0 0.033950837 8.2308292e-07 8.1301131e-07 8.2180899e-07 0.00010813801 |
| 96 |
# 0 0.033851109 8.2084492e-07 8.1305589e-07 8.2360998e-07 0.00010755213 |
