view test-data/NEQGamma_ofrict2.txt @ 2:e0ecaf2d05fb draft default tip

"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
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