view test-data/NEQGamma_ofrict1.txt @ 1:b001ebc8bf58 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:55:34 +0000
parents
children b9c46dbe9605
line wrap: on
line source

#x   ACF   frict_coeff   gauss_filtered_frict_coeff   av_window_frict_coeff
     0.00000000     -131993.41016925           0.00000000         -31.41159270         -71.62375840
     0.00000200       16345.04469682       -1345.26646099         -31.23092179          16.85099383
     0.00000400       29113.39120702       -1454.28761686         -30.88206666          43.12225366
     0.00000600       27656.43517472        -264.14035591         -30.38447804         -24.61744170
     0.00000800       22081.05883970         570.71230720         -29.75116213        -124.82229209
     0.00001000        9926.50084650         482.67878751         -28.98362546        -148.88674802
     0.00001200       -5957.22964270        -306.50010800         -28.07154561         -44.25804572
     0.00001400      -21071.08253355        -678.79838871         -27.00311927         120.09671342
     0.00001600      -30206.93805045         129.24578885         -25.77749754         210.63856614
     0.00001800      -30292.41328536        1433.88087902         -24.40797512         147.07777675
     0.00002000      -21089.95150080        1769.49504443         -22.91494801         -14.98005248
     0.00002200       -5123.22129025         525.42519661         -21.31752461        -139.14697408
     0.00002400       14086.19434495       -1354.79390711         -19.63003766         -71.97480155
     0.00002600       31413.15161600       -2004.09700782         -17.86212814          78.50640859
     0.00002800       42209.76106550        -481.28911857         -16.02210724         139.74809987
     0.00003000       42689.48379010        2092.57404588         -14.11799868          71.98635054
     0.00003200       32140.35686690        3287.09518295         -12.15586303         -24.51897016
     0.00003400       13442.16919797        1810.83705441         -10.14236807         -39.10004376
     0.00003600       -9231.10226605       -1271.21578790          -8.09221902          20.27669074
     0.00003800      -29408.62646120       -3241.15658461          -6.02052658          45.55495337
     0.00004000      -41627.31520850       -2483.33843193          -3.94447769         -27.79664184
     0.00004200      -42137.13334250          -1.82301038          -1.86595819        -140.52649008
     0.00004400      -30226.42411600        1555.33658588           0.21546106        -185.57828610
     0.00004600      -11806.47895017         960.69346965           2.28847531        -122.35443556
     0.00004800        9446.43397092        -784.52267942           4.34049778         -10.01090329
     0.00005000       24611.29240972       -1447.42762641           6.35945779          66.73347194
     0.00005200       30168.44061035        -598.12158006           8.33652167          81.49338936
     0.00005400       25606.37528575         508.73630130          10.26729402          79.79530240
     0.00005600       13340.52480087         634.81104146          12.15255270         108.71674708
     0.00005800        -585.05665750         -33.15102509          13.99740074         159.07844440
     0.00006000       -9852.88813967        -485.10192035          15.80514484         172.56136499
     0.00006200      -10897.77796887        -375.61072392          17.57305023         116.90827164
     0.00006400       -3757.41661050         -90.31689620          19.29877158           9.99710432
     0.00006600        8790.19739798         242.77363760          20.98538739         -93.21873071
     0.00006800       21442.96733022        1053.59838602          22.64082363        -139.65830590
     0.00007000       28256.12418230        2387.77239428          24.27376738        -102.30945883
     0.00007200       26367.06998670        3253.13344370          25.89205555         -17.58643540
     0.00007400       15591.68871872        2389.26594789          27.50466561          70.86828133
     0.00007600       -1617.68759163        -263.98184134          29.12475256         149.70059805
     0.00007800      -20116.12291430       -2971.49817282          30.77024110         225.25149523
     0.00008000      -32644.46446817       -3596.40029897          32.44887403         287.44322395
     0.00008200      -34179.74570220       -2140.04635679          34.15733687         311.78904082
     0.00008400      -24006.60727937        -508.98011481          35.89593384         298.54506507
     0.00008600      -10185.53972520          31.90196581          37.68950778         269.11231530
     0.00008800        6633.72365407         -37.54573797          39.58337067         228.28577067
     0.00009000       19302.20585842         247.03284223          41.62183096         147.64655413
     0.00009200       25999.47877012        1170.97275460          43.82919976          -6.36815521
     0.00009400       25523.09074980        2085.38263558          46.21203223        -211.35490584
     0.00009600       18932.09640609        2145.82898503          48.77454558        -376.68186517
     0.00009800        9083.65137417        1210.68354946          51.53129119        -404.49112334
     0.00010000          12.98279885           1.81441699          54.50576457        -282.00895288
     0.00010200       -4694.86843894        -640.49023892          57.72139479        -110.55048155
     0.00010400       -5249.24937729        -678.97189161          61.19985042           6.48124027
     0.00010600       -4692.49854412        -573.75725497          64.96661400          73.78939041
     0.00010800       -4842.03807640        -559.18594489          69.05073720         130.52160886
     0.00011000       -6444.87970700        -692.52179240          73.47622377         195.90087001
     0.00011200       -8761.15817605        -846.60156885          78.25904164         204.62808903
     0.00011400      -11120.94207525        -917.27323881          83.41281019         105.85238279
     0.00011600      -12487.28078237        -820.16700462          88.95902510         -71.43589299
     0.00011800      -10595.44252406        -521.85476379          94.92547715        -240.74696485
     0.00012000       -4328.87693103        -167.23087237         101.32849735        -329.27887177
     0.00012200        5117.95222015         200.58807967         108.17078638        -331.96556974
     0.00012400       15534.72579872         837.18288805         115.44812571        -273.77032314
     0.00012600       15372.19160032        1166.54633476         123.16577183        -143.46280361
     0.00012800       13199.26981327        1270.03948501         131.34284212          84.53268162
     0.00013000        3889.72485947         421.57722256         139.99916669         366.97625240
     0.00013200       -7609.01072867        -804.54137008         149.14109773         588.88717287
     0.00013400      -16485.08328873       -1460.38288014         158.75662442         642.10586107
     0.00013600      -19751.70263360       -1240.39245202         168.82466596         513.59518033
     0.00013800      -14600.56951255        -559.95458905         179.32804534         301.55264267
     0.00014000       -1954.06550150         -51.91954230         190.25821438         121.81791909
     0.00014200       14688.98071130         523.41469312         201.60978325          25.53662766
     0.00014400       28909.92796387        1927.17849885         213.36848057         -16.98627890
     0.00014600       35444.70227900        3986.15244966         225.50204946         -59.14096672
     0.00014800       31753.99162127        5089.68547076         237.96585087        -114.19100870
     0.00015000       19066.65231695        3745.69661691         250.71602572        -172.95897513
     0.00015200        1033.28363425         217.77219521         263.71514409        -202.99390816
     0.00015400      -17523.12332680       -3487.48685363         276.92589903        -176.40811711
     0.00015600      -30732.51592565       -5061.01775777         290.30153120         -85.63379745
     0.00015800      -34893.34868250       -4116.54923544         303.77601724          59.26312152
     0.00016000      -28812.43829975       -2092.85670093         317.27736371         231.49793081
     0.00016200      -15930.13034772        -649.87005150         330.75219166         385.25655146
     0.00016400        -201.63686952          -5.91086837         344.15499751         446.82662611
     0.00016600        2135.67041083          65.54549512         357.42478232         347.74472500
     0.00016800        2769.88369483          94.68015637         370.48840402         101.23584678
     0.00017000       -5563.88881282        -179.12143808         383.27051138        -180.13175856
     0.00017200      -16655.34783006        -272.82554896         395.69587138        -336.42665297
     0.00017400      -25743.73899387         355.10351308         407.69294890        -255.80822779
     0.00017600      -30711.43964525        1657.54592740         419.18969315          47.13427846
     0.00017800      -29741.31364855        2884.74159668         430.11177201         421.77851602
     0.00018000      -22528.97726730        3023.25287064         440.38933481         698.92434815
     0.00018200      -11097.63474715        1754.81618622         449.96430373         797.37749633
     0.00018400         328.48617200         -54.45952336         458.78677146         829.87099890
     0.00018600        5849.23744020        -944.02511479         466.80248629         830.16654232
     0.00018800        3474.25156172        -537.66663608         473.94489081         826.88926756
     0.00019000       -3995.39107607         619.79872886         480.14686318         822.15525974
     0.00019200      -11036.49454635        1830.14069868         485.36230147         831.11133165
     0.00019400      -14001.78241787        2571.36327134         489.57390139         844.75260910
     0.00019600      -12028.77674547        2431.86699351         492.77536795         826.99743344
     0.00019800       -6620.62218248        1426.36740716         494.94559802         744.12013707
     0.00020000         563.32886370        -123.79373740         496.04678396         599.88305724