view test-data/NEQGamma_ofrict.txt @ 1:078dfd7fb26d draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:55:13 +0000
parents
children e0ecaf2d05fb
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#x   ACF   frict_coeff   gauss_filtered_frict_coeff   av_window_frict_coeff
     0.00000000      439653.22756622           0.00000000          39.85704130        -164.30975524
     0.00000200       41861.51118060        -309.80490686          39.90128147         -42.50284457
     0.00000400       -4760.58383990       -1433.31122481          39.98937507         132.75776205
     0.00000600      -52063.97568219       -1302.42266399          40.10796653         273.24484877
     0.00000800      -94137.43307581        -696.00283593          40.26787861         322.90057440
     0.00001000     -109240.44374298          59.67135417          40.47438205         310.49706801
     0.00001200      -91296.29474097         200.26534006          40.74119359         300.71687201
     0.00001400      -42279.73264591        -211.00314767          41.08344474         307.77939795
     0.00001600       29083.13222726        -299.86397145          41.51045417         289.59363364
     0.00001800      100957.95082594         706.27695160          42.02391473         213.62523715
     0.00002000      150492.32652407        2436.13821354          42.62185633         115.80351000
     0.00002200      163610.52308989        3505.21213240          43.30185229          72.52474633
     0.00002400      137798.21546909        2809.74173435          44.06395945         119.32042200
     0.00002600       86552.97296922         993.11451262          44.91354630         219.23877027
     0.00002800       30065.89230936        -248.07012791          45.85833909         214.16642537
     0.00003000      -15271.83960767        -195.60392001          46.90428227         107.42336841
     0.00003200      -41143.37576909         141.25051892          48.05595140         -10.23715919
     0.00003400      -45603.75654834        -363.71528632          49.31891708         -41.13071129
     0.00003600      -31933.14574422       -1519.36792976          50.67717643          11.13789839
     0.00003800      -11580.24564270       -1956.43454302          52.14035913          47.86749694
     0.00004000        1795.96943076        -865.57527338          53.69638462         -13.42971260
     0.00004200       -6069.40567724         626.10860652          55.34660090        -151.70147237
     0.00004400      -36605.44103603         565.05574074          57.08967355        -284.06117371
     0.00004600      -88409.03954732       -1403.86956218          58.91185508        -352.46208669
     0.00004800     -119187.64656330       -2830.86397506          60.79652934        -358.13736161
     0.00005000     -126958.63383213       -2293.53919791          62.72537859        -329.02117947
     0.00005200     -105144.23378691        -417.60570188          64.67974189        -286.64057459
     0.00005400      -57578.18477311         834.36904591          66.64059843        -231.16675138
     0.00005600        7642.76668942         434.72799961          68.58976595        -160.41908396
     0.00005800       73314.58537446        -519.66723923          70.51136345         -97.11322986
     0.00006000      117239.42596973        -329.29698187          72.38916035         -71.95507125
     0.00006200      122335.84589389         858.01810556          74.20116994         -72.69735215
     0.00006400       90700.59252948        1441.72347492          75.92201577         -50.06936146
     0.00006600       40928.26316446         879.60901414          77.52654008          55.63484244
     0.00006800       -3181.66487546         334.25351485          78.99192675         197.17614864
     0.00007000      -31227.72623817         652.00817770          80.29696328         378.84255238
     0.00007200      -43642.08135556        1250.72698300          81.42019653         507.21229626
     0.00007400      -37578.91493866        1051.23806218          82.34208812         533.01944777
     0.00007600       -9313.59450148        -253.25084775          83.04041098         497.57963010
     0.00007800       35606.42432047       -1453.27137086          83.53076487         484.49556872
     0.00008000       74825.06321773        -880.42089139          83.79365831         512.38603041
     0.00008200       87450.95751560        1078.66842032          83.81028733         508.57269634
     0.00008400       84964.54130532        2679.13981866          83.55962529         417.18682766
     0.00008600       33723.38650302        1426.95656188          83.03964822         275.01069883
     0.00008800       26888.00526112         802.46409967          82.26457780         159.07974622
     0.00009000       15764.22367820         273.85567979          81.25039304          86.68872404
     0.00009200       -1018.04050367          98.53732822          80.00383608          19.95207715
     0.00009400      -18778.21955924         125.57269254          78.52437737         -55.26075096
     0.00009600      -25696.85381088         173.04677203          76.81790266         -95.82294253
     0.00009800      -19020.27963144          38.14199457          74.90534804         -40.08283716
     0.00010000      -13853.36236626        -405.56366316          72.81359766         112.25327202
     0.00010200      -22360.23253615        -969.69926808          70.56500733         263.50051564
     0.00010400      -39525.81005506       -1401.79910164          68.18385377         320.37515633
     0.00010600      -47887.23125912       -1439.01003806          65.70767268         323.43291333
     0.00010800      -38703.50620624       -1113.56692890          63.18337712         284.23466280
     0.00011000      -15756.47051989        -682.72476001          60.65377002         277.77044438
     0.00011200       10148.75573217        -253.52957929          58.15278984         250.27515323
     0.00011400       32489.76783313         239.99423089          55.71193773         178.79248872
     0.00011600       48846.14416151         861.55125965          53.36798832          70.38368037
     0.00011800       60211.15804332        1593.45081266          51.19169051         -55.24610237
     0.00012000       64597.66151097        2144.52398093          49.22113114        -170.30467384
     0.00012200       58795.32774769        2216.16123424          47.49918918        -248.93156307
     0.00012400       63226.50291119        2740.29495857          46.05677747        -270.24081648
     0.00012600        7112.67333129         642.99155129          44.93086250        -206.96775261
     0.00012800        4737.67676382         673.17973142          44.16608448         -50.37244372
     0.00013000      -10629.83066809        -276.05014319          43.80477020         154.04681427
     0.00013200      -24445.08596782       -1331.11596207          43.87860095         320.32723893
     0.00013400      -38089.44576760       -2042.60347448          44.40990189         378.66585808
     0.00013600      -53888.48385453       -2339.54888278          45.42258092         320.31441637
     0.00013800      -65525.93331796       -2263.02943488          46.94717499         192.76961767
     0.00014000      -66605.80950981       -1978.10144773          49.01173919          46.49351043
     0.00014200      -59461.87405093       -1395.88433631          51.62964197        -100.43225450
     0.00014400      -50082.83777468        -136.33782409          54.79891493        -258.31822307
     0.00014600      -36265.73051644        1692.89613965          58.50910094        -447.27992440
     0.00014800      -11065.11218743        2974.81823090          62.74931610        -601.98154580
     0.00015000       24574.77396976        2642.88373319          67.50830566        -716.60080679
     0.00015200       53704.30727291         913.24280375          72.76914377        -754.65637852
     0.00015400       62641.21173742        -927.03460327          78.50486320        -713.36174226
     0.00015600       50475.22167026       -1689.34471443          84.67941051        -602.77004154
     0.00015800       27415.48879178       -1332.07133205          91.25069147        -429.82867913
     0.00016000         659.52027909        -793.99131765          98.16114225        -214.90982911
     0.00016200      -27358.17056213        -941.55813718         105.35683648          -1.93703392
     0.00016400      -36359.81639946       -1038.93906805         112.78930315         141.63166343
     0.00016600     -103478.83628142       -2451.04087672         120.41222030         155.07119820
     0.00016800      -98122.08801466       -1619.20548854         128.15466148          39.58301004
     0.00017000      -91470.31369949       -1037.16157762         135.94071127        -128.72347744
     0.00017200      -70167.76251890        -505.22323695         143.69516807        -240.17685720
     0.00017400      -43298.45234300         169.23053990         151.35171103        -223.11938998
     0.00017600      -13147.13005351        1119.27836540         158.84649112         -87.45006406
     0.00017800       13812.88135432        2035.34756564         166.10612536          85.27603300
     0.00018000       29405.90836664        2281.35445610         173.04701036         209.91332866
     0.00018200       27785.78282904        1475.48961051         179.59291666         253.65425754
     0.00018400       16400.24253711         132.45287134         185.68841711         300.73216440
     0.00018600        5032.51740518        -616.86762340         191.28914198         352.67911780
     0.00018800        -684.42414340        -391.31151887         196.34017758         475.23116164
     0.00019000       -2606.74806622         413.81613798         200.77390679         556.19143606
     0.00019200       -4228.75142469        1254.39214820         204.53041970         608.04951495
     0.00019400       -2944.53596867        1786.35191510         207.57544804         633.31067679
     0.00019600        4064.05842526        1765.17722675         209.89395091         624.84914980
     0.00019800       11878.81314410        1160.67458116         211.46967661         568.88523153
     0.00020000       12188.47862387          80.82726004         212.27097983         467.11785325