view test-data/NEQGamma_outp.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  force_integral  frict_coeff   wdiss   corrected_force_integral
     0.00000000           0.00000000           0.00000000           0.00000000           0.00000000
     0.00000200          -0.00392321        -309.80490686          -0.00000031          -0.00392290
     0.00000400          -0.00600385       -1433.31122481          -0.00000205          -0.00600180
     0.00000600          -0.00840497       -1302.42266399          -0.00000479          -0.00840018
     0.00000800          -0.01081599        -696.00283593          -0.00000679          -0.01080921
     0.00001000          -0.01276543          59.67135417          -0.00000742          -0.01275801
     0.00001200          -0.01395301         200.26534006          -0.00000716          -0.01394585
     0.00001400          -0.01428272        -211.00314767          -0.00000717          -0.01427554
     0.00001600          -0.01390386        -299.86397145          -0.00000769          -0.01389617
     0.00001800          -0.01311337         706.27695160          -0.00000728          -0.01310609
     0.00002000          -0.01220919        2436.13821354          -0.00000414          -0.01220505
     0.00002200          -0.01144642        3505.21213240           0.00000181          -0.01144822
     0.00002400          -0.01105948        2809.74173435           0.00000812          -0.01106760
     0.00002600          -0.01123787         993.11451262           0.00001192          -0.01124979
     0.00002800          -0.01205259        -248.07012791           0.00001267          -0.01206525
     0.00003000          -0.01340318        -195.60392001           0.00001222          -0.01341541
     0.00003200          -0.01506203         141.25051892           0.00001217          -0.01507420
     0.00003400          -0.01675665        -363.71528632           0.00001195          -0.01676860
     0.00003600          -0.01826220       -1519.36792976           0.00001006          -0.01827227
     0.00003800          -0.01947399       -1956.43454302           0.00000659          -0.01948058
     0.00004000          -0.02036612        -865.57527338           0.00000377          -0.02036989
     0.00004200          -0.02092478         626.10860652           0.00000353          -0.02092831
     0.00004400          -0.02108110         565.05574074           0.00000472          -0.02108581
     0.00004600          -0.02089789       -1403.86956218           0.00000388          -0.02090177
     0.00004800          -0.02047142       -2830.86397506          -0.00000036          -0.02047107
     0.00005000          -0.01987024       -2293.53919791          -0.00000548          -0.01986476
     0.00005200          -0.01919238        -417.60570188          -0.00000819          -0.01918419
     0.00005400          -0.01839938         834.36904591          -0.00000777          -0.01839160
     0.00005600          -0.01743683         434.72799961          -0.00000650          -0.01743032
     0.00005800          -0.01635230        -519.66723923          -0.00000659          -0.01634571
     0.00006000          -0.01530848        -329.29698187          -0.00000744          -0.01530104
     0.00006200          -0.01449254         858.01810556          -0.00000691          -0.01448563
     0.00006400          -0.01404057        1441.72347492          -0.00000461          -0.01403596
     0.00006600          -0.01404177         879.60901414          -0.00000229          -0.01403949
     0.00006800          -0.01456203         334.25351485          -0.00000108          -0.01456096
     0.00007000          -0.01559948         652.00817770          -0.00000009          -0.01559939
     0.00007200          -0.01700283        1250.72698300           0.00000181          -0.01700464
     0.00007400          -0.01850442        1051.23806218           0.00000412          -0.01850854
     0.00007600          -0.01981895        -253.25084775           0.00000491          -0.01982387
     0.00007800          -0.02071374       -1453.27137086           0.00000321          -0.02071694
     0.00008000          -0.02104305        -880.42089139           0.00000087          -0.02104392
     0.00008200          -0.02077116        1078.66842032           0.00000107          -0.02077223
     0.00008400          -0.01997438        2679.13981866           0.00000483          -0.01997921
     0.00008600          -0.01898980        1426.95656188           0.00000894          -0.01899874
     0.00008800          -0.01814123         802.46409967           0.00001117          -0.01815240
     0.00009000          -0.01764277         273.85567979           0.00001224          -0.01765501
     0.00009200          -0.01769785          98.53732822           0.00001261          -0.01771046
     0.00009400          -0.01829684         125.57269254           0.00001284          -0.01830967
     0.00009600          -0.01933400         173.04677203           0.00001314          -0.01934713
     0.00009800          -0.02061627          38.14199457           0.00001335          -0.02062962
     0.00010000          -0.02175551        -405.56366316           0.00001298          -0.02176849
     0.00010200          -0.02224141        -969.69926808           0.00001161          -0.02225302
     0.00010400          -0.02170288       -1401.79910164           0.00000923          -0.02171211
     0.00010600          -0.02011306       -1439.01003806           0.00000639          -0.02011945
     0.00010800          -0.01776066       -1113.56692890           0.00000384          -0.01776450
     0.00011000          -0.01509030        -682.72476001           0.00000204          -0.01509235
     0.00011200          -0.01258934        -253.52957929           0.00000111          -0.01259045
     0.00011400          -0.01068666         239.99423089           0.00000109          -0.01068776
     0.00011600          -0.00962881         861.55125965           0.00000220          -0.00963100
     0.00011800          -0.00937474        1593.45081266           0.00000465          -0.00937939
     0.00012000          -0.00963019        2144.52398093           0.00000839          -0.00963857
     0.00012200          -0.01000354        2216.16123424           0.00001275          -0.01001629
     0.00012400          -0.01012789        2740.29495857           0.00001771          -0.01014560
     0.00012600          -0.01002803         642.99155129           0.00002109          -0.01004912
     0.00012800          -0.00980763         673.17973142           0.00002241          -0.00983004
     0.00013000          -0.00958833        -276.05014319           0.00002280          -0.00961113
     0.00013200          -0.00971501       -1331.11596207           0.00002120          -0.00973621
     0.00013400          -0.01040330       -2042.60347448           0.00001782          -0.01042112
     0.00013600          -0.01175235       -2339.54888278           0.00001344          -0.01176579
     0.00013800          -0.01367748       -2263.02943488           0.00000884          -0.01368632
     0.00014000          -0.01586775       -1978.10144773           0.00000460          -0.01587234
     0.00014200          -0.01781525       -1395.88433631           0.00000122          -0.01781647
     0.00014400          -0.01894530        -136.33782409          -0.00000031          -0.01894499
     0.00014600          -0.01884929        1692.89613965           0.00000125          -0.01885054
     0.00014800          -0.01750485        2974.81823090           0.00000591          -0.01751076
     0.00015000          -0.01532342        2642.88373319           0.00001153          -0.01533495
     0.00015200          -0.01295535         913.24280375           0.00001509          -0.01297044
     0.00015400          -0.01100340        -927.03460327           0.00001507          -0.01101847
     0.00015600          -0.00985920       -1689.34471443           0.00001246          -0.00987166
     0.00015800          -0.00966688       -1332.07133205           0.00000944          -0.00967631
     0.00016000          -0.01029419        -793.99131765           0.00000731          -0.01030150
     0.00016200          -0.01132573        -941.55813718           0.00000557          -0.01133130
     0.00016400          -0.01208447       -1038.93906805           0.00000359          -0.01208806
     0.00016600          -0.01209668       -2451.04087672           0.00000010          -0.01209679
     0.00016800          -0.01109858       -1619.20548854          -0.00000397          -0.01109462
     0.00017000          -0.00915750       -1037.16157762          -0.00000662          -0.00915087
     0.00017200          -0.00686287        -505.22323695          -0.00000817          -0.00685471
     0.00017400          -0.00489099         169.23053990          -0.00000850          -0.00488249
     0.00017600          -0.00385466        1119.27836540          -0.00000721          -0.00384744
     0.00017800          -0.00413820        2035.34756564          -0.00000406          -0.00413414
     0.00018000          -0.00577393        2281.35445610           0.00000026          -0.00577419
     0.00018200          -0.00843098        1475.48961051           0.00000402          -0.00843500
     0.00018400          -0.01147212         132.45287134           0.00000562          -0.01147774
     0.00018600          -0.01409490        -616.86762340           0.00000514          -0.01410004
     0.00018800          -0.01561112        -391.31151887           0.00000413          -0.01561525
     0.00019000          -0.01567912         413.81613798           0.00000415          -0.01568328
     0.00019200          -0.01440515        1254.39214820           0.00000582          -0.01441097
     0.00019400          -0.01231202        1786.35191510           0.00000886          -0.01232088
     0.00019600          -0.01014927        1765.17722675           0.00001241          -0.01016169
     0.00019800          -0.00865789        1160.67458116           0.00001534          -0.00867323
     0.00020000          -0.00832999          80.82726004           0.00001658          -0.00834657