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view test-data/NEQGamma_outp.txt @ 3:9ca30ad95444 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:37:55 +0000
parents 6f2029791c94
children
line wrap: on
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#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