Mercurial > repos > chemteam > biomd_neqgamma

comparison test-data/NEQGamma_ofrict2.txt @ 0:4f3222cb5cf6 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:54:45 +0000
parents
children afcb925def69
comparison
equal deleted inserted replaced
-1:000000000000 0:4f3222cb5cf6
1 #x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff
2 0.00000000 820049.57805000 0.00000000 -88.35169831 -280.48699846
3 0.00000200 -4358.85795000 -133.28849699 -88.22972067 -88.19151898
4 0.00000400 -87816.09622050 -2381.86180009 -87.98019601 206.78227553
5 0.00000600 -131399.91872250 -2484.15267240 -87.60563052 420.75577467
6 0.00000800 -157962.78872850 -1272.80096612 -87.09850727 415.54857404
7 0.00001000 -138547.98040200 423.68679663 -86.46203739 220.05544591
8 0.00001200 -75149.24467650 831.83995256 -85.69381797 -19.39421284
9 0.00001400 17412.26728800 -230.42745195 -84.78750605 -184.44489621
10 0.00001600 115480.21126350 -952.91141368 -83.74024527 -254.60297579
11 0.00001800 188259.22998000 590.17608290 -82.55443295 -258.51588475
12 0.00002000 212009.57662500 3845.90958964 -81.23547895 -201.73752699
13 0.00002200 179721.96976500 5899.47589006 -79.79027794 -63.40787886
14 0.00002400 98900.16009300 4279.46998290 -78.22207384 124.26696357
15 0.00002600 -2220.79417500 -104.14401258 -76.52588032 336.60454536
16 0.00002800 -90011.60591700 -3909.86256270 -74.69455570 356.26981781
17 0.00003000 -137133.80762700 -4788.99317502 -72.72531275 198.84495402
18 0.00003200 -133164.08762535 -3301.01366740 -70.62158367 8.31697208
19 0.00003400 -84350.83000350 -1403.16159163 -68.38850295 -56.74371545
20 0.00003600 -5905.70960400 -78.25817913 -66.04439500 18.20705271
21 0.00003800 72166.91716950 1135.56715521 -63.58639145 89.69932255
22 0.00004000 120505.51429200 2766.59296252 -61.02332288 7.12530570
23 0.00004200 114021.51919200 3620.20835160 -58.35161851 -226.91946783
24 0.00004400 49243.56428550 1864.88983572 -55.57114618 -478.78785643
25 0.00004600 -55557.34158750 -2090.84722338 -52.69410000 -615.02734999
26 0.00004800 -147217.76437650 -4421.29824187 -49.73405580 -593.86618618
27 0.00005000 -198300.11521500 -3386.87284209 -46.70469036 -455.78564162
28 0.00005200 -192130.49563500 -469.37379811 -43.61960647 -279.26540999
29 0.00005400 -131119.41096000 1268.58791117 -40.49219486 -129.46297215
30 0.00005600 -30325.18489485 476.93398323 -37.33374606 -38.70994611
31 0.00005800 75656.48544150 -1061.30425422 -34.15245877 -32.81832328
32 0.00006000 146410.57420500 -834.98588086 -30.95661661 -112.68532949
33 0.00006200 154533.14829000 862.10811813 -27.76062817 -209.98160347
34 0.00006400 102247.69060950 1554.68011169 -24.58254792 -222.45823938
35 0.00006600 16240.64970450 319.07926355 -21.43985136 -77.52748335
36 0.00006800 -64351.78993350 -1148.25167151 -18.34979444 150.13100453
37 0.00007000 -112082.10661935 -1258.58854242 -15.32954316 388.33926875
38 0.00007200 -119224.23239265 -304.96491060 -12.39596315 478.34792093
39 0.00007400 -82381.22600550 411.89892915 -9.56277546 365.52349202
40 0.00007600 -4786.62582450 39.57427761 -6.84009826 164.45536646
41 0.00007800 93291.24579900 -461.77296900 -4.19942429 46.40314537
42 0.00008000 168592.66270500 820.66748274 -1.64143933 56.87529179
43 0.00008200 185712.16779000 3370.67563342 0.82140500 86.93796554
44 0.00008400 154195.97020350 4763.50495633 3.16818819 36.57899653
45 0.00008600 63075.57527115 2462.32253430 5.39209560 -59.25580198
46 0.00008800 8220.18044505 342.86704241 7.50012190 -96.67053627
47 0.00009000 -39127.79252655 -1586.69979832 9.50320322 -51.91590947
48 0.00009200 -75160.38225660 -2725.86237646 11.40764252 12.14852125
49 0.00009400 -91725.42820080 -2752.77459999 13.21381024 46.03722897
50 0.00009600 -79914.56742300 -1884.11043862 14.92948464 71.63113822
51 0.00009800 -45095.51373600 -851.86132583 16.57879150 154.22708975
52 0.00010000 -14017.68385650 -233.73240573 18.18817508 297.93359459
53 0.00010200 -9179.10851145 -145.07126219 19.77382639 384.18705955
54 0.00010400 -24921.70569600 -362.01585846 21.35197643 299.36149265
55 0.00010600 -34947.44092650 -429.21542217 22.95315194 100.04281508
56 0.00010800 -25252.93753500 -253.15913551 24.61507174 -94.88386254
57 0.00011000 2475.19015500 22.70007201 26.36654762 -172.11459139
58 0.00011200 35222.93315850 372.80924371 28.22156283 -130.44753477
59 0.00011400 64497.75738300 923.77711421 30.19195988 0.84946559
60 0.00011600 84900.31497900 1691.49330817 32.30327803 152.96661078
61 0.00011800 90975.51849000 2412.35712776 34.61832038 250.48097149
62 0.00012000 77534.31040200 2545.73678188 37.17714167 252.21706474
63 0.00012200 44742.66858000 1674.16429547 40.01343067 171.04221469
64 0.00012400 19512.94726350 777.13140500 43.14629587 56.04393382
65 0.00012600 -36653.09358330 -1436.21101812 46.59846989 -26.86155891
66 0.00012800 -32854.20668700 -1201.74753470 50.39600331 -40.13377747
67 0.00013000 -21818.38497900 -753.35866591 54.55818681 -7.50287868
68 0.00013200 -2973.95105400 -99.92236918 59.09130865 4.44251935
69 0.00013400 8564.88182730 289.56830372 63.99700240 -34.78999920
70 0.00013600 1934.85723000 66.17677573 69.28874967 -91.56918241
71 0.00013800 -24497.09191800 -817.13946083 74.99494252 -123.72241529
72 0.00014000 -61646.19561450 -1857.22940676 81.14055026 -132.89858804
73 0.00014200 -101891.36043540 -2445.03687958 87.72554000 -155.00683647
74 0.00014400 -132974.69188650 -2020.12571316 94.72632160 -212.73380806
75 0.00014600 -137663.38560000 -694.65979328 102.11343515 -303.03427244
76 0.00014800 -101707.77133650 399.45884033 109.86826252 -358.25769139
77 0.00015000 -29564.63915700 261.60803247 117.98170165 -377.49069744
78 0.00015200 51251.58621300 -411.84112715 126.43906153 -370.25980842
79 0.00015400 113180.97832800 -211.80655002 135.20886135 -370.18806573
80 0.00015600 138567.47375250 1048.42865059 144.24815584 -378.03850570
81 0.00015800 127159.72719000 2228.83367262 153.50681670 -350.28522288
82 0.00016000 82819.23176700 2103.57181338 162.93055802 -236.12084910
83 0.00016200 17812.41872085 519.62486357 172.45987082 -39.62300894
84 0.00016400 -36119.00680350 -1028.87788255 182.04578703 165.67530387
85 0.00016600 -110519.23112100 -2540.67939713 191.65166966 290.61170437
86 0.00016800 -106921.60660530 -1586.40765558 201.20240370 307.48058498
87 0.00017000 -76446.40564200 -608.74088555 210.62157891 271.62818673
88 0.00017200 -23322.73389000 -98.48751533 219.84153297 271.64664462
89 0.00017400 29707.45251000 132.55950431 228.81209036 334.73930429
90 0.00017600 74300.37906600 621.24243204 237.48578959 407.50929217
91 0.00017800 98741.98990950 1466.14801470 245.79589327 425.12644069
92 0.00018000 93913.58523300 2072.72739658 253.65590701 373.98926679
93 0.00018200 59684.08905900 1660.92937662 260.99073544 290.53799094
94 0.00018400 15614.32887000 478.60229674 267.76055483 264.55674776
95 0.00018600 -11599.31914500 -357.28218104 273.94457599 316.00064189
96 0.00018800 -10596.93693600 -317.58912475 279.50299875 443.03461174
97 0.00019000 8761.45959900 261.97719041 284.36758829 522.35499452
98 0.00019200 27201.03162900 850.01206613 288.46962428 552.79203880
99 0.00019400 36952.05022500 1243.59320758 291.77115090 557.71641457
100 0.00019600 38399.36686650 1400.77162096 294.26533754 551.08843935
101 0.00019800 30865.52299050 1206.09019462 295.95010795 520.02631775
102 0.00020000 10694.24856900 434.54629645 296.80389411 446.71891701