view test-data/NEQGamma_ofrict1.txt @ 2:b9c46dbe9605 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:57 +0000
parents b001ebc8bf58
children
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