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comparison test-data/NEQGamma_ofrict1.txt @ 2:e0ecaf2d05fb draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:39:27 +0000
parents 078dfd7fb26d
children
comparison
equal deleted inserted replaced
1:078dfd7fb26d 2:e0ecaf2d05fb
1 #x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff 1 #x ACF frict_coeff gauss_filtered_frict_coeff av_window_frict_coeff
2 0.00000000 -131993.41016925 0.00000000 -31.41159270 -71.62375840 2 0.00000000 -131993.41016925 0.00000000 -31.41159270 -71.62375840
3 0.00000200 16345.04469682 -1345.26646099 -31.23092179 16.85099383 3 0.00000200 16345.04469682 -1345.26646099 -31.23092179 16.85099383
4 0.00000400 29113.39120702 -1454.28761686 -30.88206666 43.12225366 4 0.00000400 29113.39120702 -1454.28761686 -30.88206666 43.12225366
5 0.00000600 27656.43517472 -264.14035591 -30.38447804 -24.61744170 5 0.00000600 27656.43517472 -264.14035591 -30.38447804 -24.61744170
6 0.00000800 22081.05883970 570.71230720 -29.75116213 -124.82229209 6 0.00000800 22081.05883970 570.71230720 -29.75116213 -124.82229209
7 0.00001000 9926.50084650 482.67878751 -28.98362546 -148.88674802 7 0.00001000 9926.50084650 482.67878751 -28.98362546 -148.88674802
8 0.00001200 -5957.22964270 -306.50010800 -28.07154561 -44.25804572 8 0.00001200 -5957.22964270 -306.50010800 -28.07154561 -44.25804572
9 0.00001400 -21071.08253355 -678.79838871 -27.00311927 120.09671342 9 0.00001400 -21071.08253355 -678.79838871 -27.00311927 120.09671342
10 0.00001600 -30206.93805045 129.24578885 -25.77749754 210.63856614 10 0.00001600 -30206.93805045 129.24578885 -25.77749754 210.63856614
11 0.00001800 -30292.41328536 1433.88087902 -24.40797512 147.07777675 11 0.00001800 -30292.41328536 1433.88087902 -24.40797512 147.07777675
12 0.00002000 -21089.95150080 1769.49504443 -22.91494801 -14.98005248 12 0.00002000 -21089.95150080 1769.49504443 -22.91494801 -14.98005248
13 0.00002200 -5123.22129025 525.42519661 -21.31752461 -139.14697408 13 0.00002200 -5123.22129025 525.42519661 -21.31752461 -139.14697408
14 0.00002400 14086.19434495 -1354.79390711 -19.63003766 -71.97480155 14 0.00002400 14086.19434495 -1354.79390711 -19.63003766 -71.97480155
15 0.00002600 31413.15161600 -2004.09700782 -17.86212814 78.50640859 15 0.00002600 31413.15161600 -2004.09700782 -17.86212814 78.50640859
16 0.00002800 42209.76106550 -481.28911857 -16.02210724 139.74809987 16 0.00002800 42209.76106550 -481.28911857 -16.02210724 139.74809987
17 0.00003000 42689.48379010 2092.57404588 -14.11799868 71.98635054 17 0.00003000 42689.48379010 2092.57404588 -14.11799868 71.98635054
18 0.00003200 32140.35686690 3287.09518295 -12.15586303 -24.51897016 18 0.00003200 32140.35686690 3287.09518295 -12.15586303 -24.51897016
19 0.00003400 13442.16919797 1810.83705441 -10.14236807 -39.10004376 19 0.00003400 13442.16919797 1810.83705441 -10.14236807 -39.10004376
20 0.00003600 -9231.10226605 -1271.21578790 -8.09221902 20.27669074 20 0.00003600 -9231.10226605 -1271.21578790 -8.09221902 20.27669074
21 0.00003800 -29408.62646120 -3241.15658461 -6.02052658 45.55495337 21 0.00003800 -29408.62646120 -3241.15658461 -6.02052658 45.55495337
22 0.00004000 -41627.31520850 -2483.33843193 -3.94447769 -27.79664184 22 0.00004000 -41627.31520850 -2483.33843193 -3.94447769 -27.79664184
23 0.00004200 -42137.13334250 -1.82301038 -1.86595819 -140.52649008 23 0.00004200 -42137.13334250 -1.82301038 -1.86595819 -140.52649008
24 0.00004400 -30226.42411600 1555.33658588 0.21546106 -185.57828610 24 0.00004400 -30226.42411600 1555.33658588 0.21546106 -185.57828610
25 0.00004600 -11806.47895017 960.69346965 2.28847531 -122.35443556 25 0.00004600 -11806.47895017 960.69346965 2.28847531 -122.35443556
26 0.00004800 9446.43397092 -784.52267942 4.34049778 -10.01090329 26 0.00004800 9446.43397092 -784.52267942 4.34049778 -10.01090329
27 0.00005000 24611.29240972 -1447.42762641 6.35945779 66.73347194 27 0.00005000 24611.29240972 -1447.42762641 6.35945779 66.73347194
28 0.00005200 30168.44061035 -598.12158006 8.33652167 81.49338936 28 0.00005200 30168.44061035 -598.12158006 8.33652167 81.49338936
29 0.00005400 25606.37528575 508.73630130 10.26729402 79.79530240 29 0.00005400 25606.37528575 508.73630130 10.26729402 79.79530240
30 0.00005600 13340.52480087 634.81104146 12.15255270 108.71674708 30 0.00005600 13340.52480087 634.81104146 12.15255270 108.71674708
31 0.00005800 -585.05665750 -33.15102509 13.99740074 159.07844440 31 0.00005800 -585.05665750 -33.15102509 13.99740074 159.07844440
32 0.00006000 -9852.88813967 -485.10192035 15.80514484 172.56136499 32 0.00006000 -9852.88813967 -485.10192035 15.80514484 172.56136499
33 0.00006200 -10897.77796887 -375.61072392 17.57305023 116.90827164 33 0.00006200 -10897.77796887 -375.61072392 17.57305023 116.90827164
34 0.00006400 -3757.41661050 -90.31689620 19.29877158 9.99710432 34 0.00006400 -3757.41661050 -90.31689620 19.29877158 9.99710432
35 0.00006600 8790.19739798 242.77363760 20.98538739 -93.21873071 35 0.00006600 8790.19739798 242.77363760 20.98538739 -93.21873071
36 0.00006800 21442.96733022 1053.59838602 22.64082363 -139.65830590 36 0.00006800 21442.96733022 1053.59838602 22.64082363 -139.65830590
37 0.00007000 28256.12418230 2387.77239428 24.27376738 -102.30945883 37 0.00007000 28256.12418230 2387.77239428 24.27376738 -102.30945883
38 0.00007200 26367.06998670 3253.13344370 25.89205555 -17.58643540 38 0.00007200 26367.06998670 3253.13344370 25.89205555 -17.58643540
39 0.00007400 15591.68871872 2389.26594789 27.50466561 70.86828133 39 0.00007400 15591.68871872 2389.26594789 27.50466561 70.86828133
40 0.00007600 -1617.68759163 -263.98184134 29.12475256 149.70059805 40 0.00007600 -1617.68759163 -263.98184134 29.12475256 149.70059805
41 0.00007800 -20116.12291430 -2971.49817282 30.77024110 225.25149523 41 0.00007800 -20116.12291430 -2971.49817282 30.77024110 225.25149523
42 0.00008000 -32644.46446817 -3596.40029897 32.44887403 287.44322395 42 0.00008000 -32644.46446817 -3596.40029897 32.44887403 287.44322395
43 0.00008200 -34179.74570220 -2140.04635679 34.15733687 311.78904082 43 0.00008200 -34179.74570220 -2140.04635679 34.15733687 311.78904082
44 0.00008400 -24006.60727937 -508.98011481 35.89593384 298.54506507 44 0.00008400 -24006.60727937 -508.98011481 35.89593384 298.54506507
45 0.00008600 -10185.53972520 31.90196581 37.68950778 269.11231530 45 0.00008600 -10185.53972520 31.90196581 37.68950778 269.11231530
46 0.00008800 6633.72365407 -37.54573797 39.58337067 228.28577067 46 0.00008800 6633.72365407 -37.54573797 39.58337067 228.28577067
47 0.00009000 19302.20585842 247.03284223 41.62183096 147.64655413 47 0.00009000 19302.20585842 247.03284223 41.62183096 147.64655413
48 0.00009200 25999.47877012 1170.97275460 43.82919976 -6.36815521 48 0.00009200 25999.47877012 1170.97275460 43.82919976 -6.36815521
49 0.00009400 25523.09074980 2085.38263558 46.21203223 -211.35490584 49 0.00009400 25523.09074980 2085.38263558 46.21203223 -211.35490584
50 0.00009600 18932.09640609 2145.82898503 48.77454558 -376.68186517 50 0.00009600 18932.09640609 2145.82898503 48.77454558 -376.68186517
51 0.00009800 9083.65137417 1210.68354946 51.53129119 -404.49112334 51 0.00009800 9083.65137417 1210.68354946 51.53129119 -404.49112334
52 0.00010000 12.98279885 1.81441699 54.50576457 -282.00895288 52 0.00010000 12.98279885 1.81441699 54.50576457 -282.00895288
53 0.00010200 -4694.86843894 -640.49023892 57.72139479 -110.55048155 53 0.00010200 -4694.86843894 -640.49023892 57.72139479 -110.55048155
54 0.00010400 -5249.24937729 -678.97189161 61.19985042 6.48124027 54 0.00010400 -5249.24937729 -678.97189161 61.19985042 6.48124027
55 0.00010600 -4692.49854412 -573.75725497 64.96661400 73.78939041 55 0.00010600 -4692.49854412 -573.75725497 64.96661400 73.78939041
56 0.00010800 -4842.03807640 -559.18594489 69.05073720 130.52160886 56 0.00010800 -4842.03807640 -559.18594489 69.05073720 130.52160886
57 0.00011000 -6444.87970700 -692.52179240 73.47622377 195.90087001 57 0.00011000 -6444.87970700 -692.52179240 73.47622377 195.90087001
58 0.00011200 -8761.15817605 -846.60156885 78.25904164 204.62808903 58 0.00011200 -8761.15817605 -846.60156885 78.25904164 204.62808903
59 0.00011400 -11120.94207525 -917.27323881 83.41281019 105.85238279 59 0.00011400 -11120.94207525 -917.27323881 83.41281019 105.85238279
60 0.00011600 -12487.28078237 -820.16700462 88.95902510 -71.43589299 60 0.00011600 -12487.28078237 -820.16700462 88.95902510 -71.43589299
61 0.00011800 -10595.44252406 -521.85476379 94.92547715 -240.74696485 61 0.00011800 -10595.44252406 -521.85476379 94.92547715 -240.74696485
62 0.00012000 -4328.87693103 -167.23087237 101.32849735 -329.27887177 62 0.00012000 -4328.87693103 -167.23087237 101.32849735 -329.27887177
63 0.00012200 5117.95222015 200.58807967 108.17078638 -331.96556974 63 0.00012200 5117.95222015 200.58807967 108.17078638 -331.96556974
64 0.00012400 15534.72579872 837.18288805 115.44812571 -273.77032314 64 0.00012400 15534.72579872 837.18288805 115.44812571 -273.77032314
65 0.00012600 15372.19160032 1166.54633476 123.16577183 -143.46280361 65 0.00012600 15372.19160032 1166.54633476 123.16577183 -143.46280361
66 0.00012800 13199.26981327 1270.03948501 131.34284212 84.53268162 66 0.00012800 13199.26981327 1270.03948501 131.34284212 84.53268162
67 0.00013000 3889.72485947 421.57722256 139.99916669 366.97625240 67 0.00013000 3889.72485947 421.57722256 139.99916669 366.97625240
68 0.00013200 -7609.01072867 -804.54137008 149.14109773 588.88717287 68 0.00013200 -7609.01072867 -804.54137008 149.14109773 588.88717287
69 0.00013400 -16485.08328873 -1460.38288014 158.75662442 642.10586107 69 0.00013400 -16485.08328873 -1460.38288014 158.75662442 642.10586107
70 0.00013600 -19751.70263360 -1240.39245202 168.82466596 513.59518033 70 0.00013600 -19751.70263360 -1240.39245202 168.82466596 513.59518033
71 0.00013800 -14600.56951255 -559.95458905 179.32804534 301.55264267 71 0.00013800 -14600.56951255 -559.95458905 179.32804534 301.55264267
72 0.00014000 -1954.06550150 -51.91954230 190.25821438 121.81791909 72 0.00014000 -1954.06550150 -51.91954230 190.25821438 121.81791909
73 0.00014200 14688.98071130 523.41469312 201.60978325 25.53662766 73 0.00014200 14688.98071130 523.41469312 201.60978325 25.53662766
74 0.00014400 28909.92796387 1927.17849885 213.36848057 -16.98627890 74 0.00014400 28909.92796387 1927.17849885 213.36848057 -16.98627890
75 0.00014600 35444.70227900 3986.15244966 225.50204946 -59.14096672 75 0.00014600 35444.70227900 3986.15244966 225.50204946 -59.14096672
76 0.00014800 31753.99162127 5089.68547076 237.96585087 -114.19100870 76 0.00014800 31753.99162127 5089.68547076 237.96585087 -114.19100870
77 0.00015000 19066.65231695 3745.69661691 250.71602572 -172.95897513 77 0.00015000 19066.65231695 3745.69661691 250.71602572 -172.95897513
78 0.00015200 1033.28363425 217.77219521 263.71514409 -202.99390816 78 0.00015200 1033.28363425 217.77219521 263.71514409 -202.99390816
79 0.00015400 -17523.12332680 -3487.48685363 276.92589903 -176.40811711 79 0.00015400 -17523.12332680 -3487.48685363 276.92589903 -176.40811711
80 0.00015600 -30732.51592565 -5061.01775777 290.30153120 -85.63379745 80 0.00015600 -30732.51592565 -5061.01775777 290.30153120 -85.63379745
81 0.00015800 -34893.34868250 -4116.54923544 303.77601724 59.26312152 81 0.00015800 -34893.34868250 -4116.54923544 303.77601724 59.26312152
82 0.00016000 -28812.43829975 -2092.85670093 317.27736371 231.49793081 82 0.00016000 -28812.43829975 -2092.85670093 317.27736371 231.49793081
83 0.00016200 -15930.13034772 -649.87005150 330.75219166 385.25655146 83 0.00016200 -15930.13034772 -649.87005150 330.75219166 385.25655146
84 0.00016400 -201.63686952 -5.91086837 344.15499751 446.82662611 84 0.00016400 -201.63686952 -5.91086837 344.15499751 446.82662611
85 0.00016600 2135.67041083 65.54549512 357.42478232 347.74472500 85 0.00016600 2135.67041083 65.54549512 357.42478232 347.74472500
86 0.00016800 2769.88369483 94.68015637 370.48840402 101.23584678 86 0.00016800 2769.88369483 94.68015637 370.48840402 101.23584678
87 0.00017000 -5563.88881282 -179.12143808 383.27051138 -180.13175856 87 0.00017000 -5563.88881282 -179.12143808 383.27051138 -180.13175856
88 0.00017200 -16655.34783006 -272.82554896 395.69587138 -336.42665297 88 0.00017200 -16655.34783006 -272.82554896 395.69587138 -336.42665297
89 0.00017400 -25743.73899387 355.10351308 407.69294890 -255.80822779 89 0.00017400 -25743.73899387 355.10351308 407.69294890 -255.80822779
90 0.00017600 -30711.43964525 1657.54592740 419.18969315 47.13427846 90 0.00017600 -30711.43964525 1657.54592740 419.18969315 47.13427846
91 0.00017800 -29741.31364855 2884.74159668 430.11177201 421.77851602 91 0.00017800 -29741.31364855 2884.74159668 430.11177201 421.77851602
92 0.00018000 -22528.97726730 3023.25287064 440.38933481 698.92434815 92 0.00018000 -22528.97726730 3023.25287064 440.38933481 698.92434815
93 0.00018200 -11097.63474715 1754.81618622 449.96430373 797.37749633 93 0.00018200 -11097.63474715 1754.81618622 449.96430373 797.37749633
94 0.00018400 328.48617200 -54.45952336 458.78677146 829.87099890 94 0.00018400 328.48617200 -54.45952336 458.78677146 829.87099890
95 0.00018600 5849.23744020 -944.02511479 466.80248629 830.16654232 95 0.00018600 5849.23744020 -944.02511479 466.80248629 830.16654232
96 0.00018800 3474.25156172 -537.66663608 473.94489081 826.88926756 96 0.00018800 3474.25156172 -537.66663608 473.94489081 826.88926756
97 0.00019000 -3995.39107607 619.79872886 480.14686318 822.15525974 97 0.00019000 -3995.39107607 619.79872886 480.14686318 822.15525974
98 0.00019200 -11036.49454635 1830.14069868 485.36230147 831.11133165 98 0.00019200 -11036.49454635 1830.14069868 485.36230147 831.11133165
99 0.00019400 -14001.78241787 2571.36327134 489.57390139 844.75260910 99 0.00019400 -14001.78241787 2571.36327134 489.57390139 844.75260910
100 0.00019600 -12028.77674547 2431.86699351 492.77536795 826.99743344 100 0.00019600 -12028.77674547 2431.86699351 492.77536795 826.99743344
101 0.00019800 -6620.62218248 1426.36740716 494.94559802 744.12013707 101 0.00019800 -6620.62218248 1426.36740716 494.94559802 744.12013707
102 0.00020000 563.32886370 -123.79373740 496.04678396 599.88305724 102 0.00020000 563.32886370 -123.79373740 496.04678396 599.88305724