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

"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
line wrap: on
line source

#x   ACF   frict_coeff   gauss_filtered_frict_coeff   av_window_frict_coeff
     0.00000000      820049.57805000           0.00000000         -88.35169831        -280.48699846
     0.00000200       -4358.85795000        -133.28849699         -88.22972067         -88.19151898
     0.00000400      -87816.09622050       -2381.86180009         -87.98019601         206.78227553
     0.00000600     -131399.91872250       -2484.15267240         -87.60563052         420.75577467
     0.00000800     -157962.78872850       -1272.80096612         -87.09850727         415.54857404
     0.00001000     -138547.98040200         423.68679663         -86.46203739         220.05544591
     0.00001200      -75149.24467650         831.83995256         -85.69381797         -19.39421284
     0.00001400       17412.26728800        -230.42745195         -84.78750605        -184.44489621
     0.00001600      115480.21126350        -952.91141368         -83.74024527        -254.60297579
     0.00001800      188259.22998000         590.17608290         -82.55443295        -258.51588475
     0.00002000      212009.57662500        3845.90958964         -81.23547895        -201.73752699
     0.00002200      179721.96976500        5899.47589006         -79.79027794         -63.40787886
     0.00002400       98900.16009300        4279.46998290         -78.22207384         124.26696357
     0.00002600       -2220.79417500        -104.14401258         -76.52588032         336.60454536
     0.00002800      -90011.60591700       -3909.86256270         -74.69455570         356.26981781
     0.00003000     -137133.80762700       -4788.99317502         -72.72531275         198.84495402
     0.00003200     -133164.08762535       -3301.01366740         -70.62158367           8.31697208
     0.00003400      -84350.83000350       -1403.16159163         -68.38850295         -56.74371545
     0.00003600       -5905.70960400         -78.25817913         -66.04439500          18.20705271
     0.00003800       72166.91716950        1135.56715521         -63.58639145          89.69932255
     0.00004000      120505.51429200        2766.59296252         -61.02332288           7.12530570
     0.00004200      114021.51919200        3620.20835160         -58.35161851        -226.91946783
     0.00004400       49243.56428550        1864.88983572         -55.57114618        -478.78785643
     0.00004600      -55557.34158750       -2090.84722338         -52.69410000        -615.02734999
     0.00004800     -147217.76437650       -4421.29824187         -49.73405580        -593.86618618
     0.00005000     -198300.11521500       -3386.87284209         -46.70469036        -455.78564162
     0.00005200     -192130.49563500        -469.37379811         -43.61960647        -279.26540999
     0.00005400     -131119.41096000        1268.58791117         -40.49219486        -129.46297215
     0.00005600      -30325.18489485         476.93398323         -37.33374606         -38.70994611
     0.00005800       75656.48544150       -1061.30425422         -34.15245877         -32.81832328
     0.00006000      146410.57420500        -834.98588086         -30.95661661        -112.68532949
     0.00006200      154533.14829000         862.10811813         -27.76062817        -209.98160347
     0.00006400      102247.69060950        1554.68011169         -24.58254792        -222.45823938
     0.00006600       16240.64970450         319.07926355         -21.43985136         -77.52748335
     0.00006800      -64351.78993350       -1148.25167151         -18.34979444         150.13100453
     0.00007000     -112082.10661935       -1258.58854242         -15.32954316         388.33926875
     0.00007200     -119224.23239265        -304.96491060         -12.39596315         478.34792093
     0.00007400      -82381.22600550         411.89892915          -9.56277546         365.52349202
     0.00007600       -4786.62582450          39.57427761          -6.84009826         164.45536646
     0.00007800       93291.24579900        -461.77296900          -4.19942429          46.40314537
     0.00008000      168592.66270500         820.66748274          -1.64143933          56.87529179
     0.00008200      185712.16779000        3370.67563342           0.82140500          86.93796554
     0.00008400      154195.97020350        4763.50495633           3.16818819          36.57899653
     0.00008600       63075.57527115        2462.32253430           5.39209560         -59.25580198
     0.00008800        8220.18044505         342.86704241           7.50012190         -96.67053627
     0.00009000      -39127.79252655       -1586.69979832           9.50320322         -51.91590947
     0.00009200      -75160.38225660       -2725.86237646          11.40764252          12.14852125
     0.00009400      -91725.42820080       -2752.77459999          13.21381024          46.03722897
     0.00009600      -79914.56742300       -1884.11043862          14.92948464          71.63113822
     0.00009800      -45095.51373600        -851.86132583          16.57879150         154.22708975
     0.00010000      -14017.68385650        -233.73240573          18.18817508         297.93359459
     0.00010200       -9179.10851145        -145.07126219          19.77382639         384.18705955
     0.00010400      -24921.70569600        -362.01585846          21.35197643         299.36149265
     0.00010600      -34947.44092650        -429.21542217          22.95315194         100.04281508
     0.00010800      -25252.93753500        -253.15913551          24.61507174         -94.88386254
     0.00011000        2475.19015500          22.70007201          26.36654762        -172.11459139
     0.00011200       35222.93315850         372.80924371          28.22156283        -130.44753477
     0.00011400       64497.75738300         923.77711421          30.19195988           0.84946559
     0.00011600       84900.31497900        1691.49330817          32.30327803         152.96661078
     0.00011800       90975.51849000        2412.35712776          34.61832038         250.48097149
     0.00012000       77534.31040200        2545.73678188          37.17714167         252.21706474
     0.00012200       44742.66858000        1674.16429547          40.01343067         171.04221469
     0.00012400       19512.94726350         777.13140500          43.14629587          56.04393382
     0.00012600      -36653.09358330       -1436.21101812          46.59846989         -26.86155891
     0.00012800      -32854.20668700       -1201.74753470          50.39600331         -40.13377747
     0.00013000      -21818.38497900        -753.35866591          54.55818681          -7.50287868
     0.00013200       -2973.95105400         -99.92236918          59.09130865           4.44251935
     0.00013400        8564.88182730         289.56830372          63.99700240         -34.78999920
     0.00013600        1934.85723000          66.17677573          69.28874967         -91.56918241
     0.00013800      -24497.09191800        -817.13946083          74.99494252        -123.72241529
     0.00014000      -61646.19561450       -1857.22940676          81.14055026        -132.89858804
     0.00014200     -101891.36043540       -2445.03687958          87.72554000        -155.00683647
     0.00014400     -132974.69188650       -2020.12571316          94.72632160        -212.73380806
     0.00014600     -137663.38560000        -694.65979328         102.11343515        -303.03427244
     0.00014800     -101707.77133650         399.45884033         109.86826252        -358.25769139
     0.00015000      -29564.63915700         261.60803247         117.98170165        -377.49069744
     0.00015200       51251.58621300        -411.84112715         126.43906153        -370.25980842
     0.00015400      113180.97832800        -211.80655002         135.20886135        -370.18806573
     0.00015600      138567.47375250        1048.42865059         144.24815584        -378.03850570
     0.00015800      127159.72719000        2228.83367262         153.50681670        -350.28522288
     0.00016000       82819.23176700        2103.57181338         162.93055802        -236.12084910
     0.00016200       17812.41872085         519.62486357         172.45987082         -39.62300894
     0.00016400      -36119.00680350       -1028.87788255         182.04578703         165.67530387
     0.00016600     -110519.23112100       -2540.67939713         191.65166966         290.61170437
     0.00016800     -106921.60660530       -1586.40765558         201.20240370         307.48058498
     0.00017000      -76446.40564200        -608.74088555         210.62157891         271.62818673
     0.00017200      -23322.73389000         -98.48751533         219.84153297         271.64664462
     0.00017400       29707.45251000         132.55950431         228.81209036         334.73930429
     0.00017600       74300.37906600         621.24243204         237.48578959         407.50929217
     0.00017800       98741.98990950        1466.14801470         245.79589327         425.12644069
     0.00018000       93913.58523300        2072.72739658         253.65590701         373.98926679
     0.00018200       59684.08905900        1660.92937662         260.99073544         290.53799094
     0.00018400       15614.32887000         478.60229674         267.76055483         264.55674776
     0.00018600      -11599.31914500        -357.28218104         273.94457599         316.00064189
     0.00018800      -10596.93693600        -317.58912475         279.50299875         443.03461174
     0.00019000        8761.45959900         261.97719041         284.36758829         522.35499452
     0.00019200       27201.03162900         850.01206613         288.46962428         552.79203880
     0.00019400       36952.05022500        1243.59320758         291.77115090         557.71641457
     0.00019600       38399.36686650        1400.77162096         294.26533754         551.08843935
     0.00019800       30865.52299050        1206.09019462         295.95010795         520.02631775
     0.00020000       10694.24856900         434.54629645         296.80389411         446.71891701