view test-data/NEQGamma_outp1.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	force_integral	frict_coeff	wdiss	corrected_force_integral
     0.00000000	          0.00000000	          0.00000000	          0.00000000	          0.00000000
     0.00000200	         -0.00028893	      -1345.26646099	         -0.00000135	         -0.00028759
     0.00000400	         -0.00232537	      -1454.28761686	         -0.00000414	         -0.00232122
     0.00000600	         -0.00534240	       -264.14035591	         -0.00000586	         -0.00533654
     0.00000800	         -0.00892032	        570.71230720	         -0.00000556	         -0.00891476
     0.00001000	         -0.01233174	        482.67878751	         -0.00000450	         -0.01232723
     0.00001200	         -0.01484120	       -306.50010800	         -0.00000433	         -0.01483688
     0.00001400	         -0.01592271	       -678.79838871	         -0.00000531	         -0.01591740
     0.00001600	         -0.01540730	        129.24578885	         -0.00000586	         -0.01540143
     0.00001800	         -0.01350838	       1433.88087902	         -0.00000430	         -0.01350408
     0.00002000	         -0.01074543	       1769.49504443	         -0.00000110	         -0.01074434
     0.00002200	         -0.00782545	        525.42519661	          0.00000120	         -0.00782665
     0.00002400	         -0.00551646	      -1354.79390711	          0.00000037	         -0.00551683
     0.00002600	         -0.00443259	      -2004.09700782	         -0.00000299	         -0.00442960
     0.00002800	         -0.00480792	       -481.28911857	         -0.00000547	         -0.00480244
     0.00003000	         -0.00643049	       2092.57404588	         -0.00000386	         -0.00642663
     0.00003200	         -0.00878093	       3287.09518295	          0.00000152	         -0.00878245
     0.00003400	         -0.01123762	       1810.83705441	          0.00000661	         -0.01124423
     0.00003600	         -0.01326588	      -1271.21578790	          0.00000715	         -0.01327304
     0.00003800	         -0.01459317	      -3241.15658461	          0.00000264	         -0.01459581
     0.00004000	         -0.01524085	      -2483.33843193	         -0.00000308	         -0.01523777
     0.00004200	         -0.01546401	         -1.82301038	         -0.00000557	         -0.01545845
     0.00004400	         -0.01558410	       1555.33658588	         -0.00000401	         -0.01558009
     0.00004600	         -0.01603192	        960.69346965	         -0.00000150	         -0.01603042
     0.00004800	         -0.01694582	       -784.52267942	         -0.00000132	         -0.01694450
     0.00005000	         -0.01809375	      -1447.42762641	         -0.00000355	         -0.01809019
     0.00005200	         -0.01916352	       -598.12158006	         -0.00000560	         -0.01915792
     0.00005400	         -0.01967108	        508.73630130	         -0.00000569	         -0.01966539
     0.00005600	         -0.01920233	        634.81104146	         -0.00000455	         -0.01919778
     0.00005800	         -0.01764643	        -33.15102509	         -0.00000394	         -0.01764248
     0.00006000	         -0.01531761	       -485.10192035	         -0.00000446	         -0.01531314
     0.00006200	         -0.01285302	       -375.61072392	         -0.00000532	         -0.01284769
     0.00006400	         -0.01095150	        -90.31689620	         -0.00000579	         -0.01094571
     0.00006600	         -0.01011817	        242.77363760	         -0.00000564	         -0.01011253
     0.00006800	         -0.01052398	       1053.59838602	         -0.00000434	         -0.01051964
     0.00007000	         -0.01200084	       2387.77239428	         -0.00000090	         -0.01199995
     0.00007200	         -0.01412820	       3253.13344370	          0.00000474	         -0.01413295
     0.00007400	         -0.01634020	       2389.26594789	          0.00001038	         -0.01635058
     0.00007600	         -0.01802042	       -263.98184134	          0.00001251	         -0.01803293
     0.00007800	         -0.01864988	      -2971.49817282	          0.00000927	         -0.01865915
     0.00008000	         -0.01803190	      -3596.40029897	          0.00000271	         -0.01803460
     0.00008200	         -0.01641443	      -2140.04635679	         -0.00000303	         -0.01641140
     0.00008400	         -0.01424356	       -508.98011481	         -0.00000568	         -0.01423789
     0.00008600	         -0.01233851	         31.90196581	         -0.00000616	         -0.01233236
     0.00008800	         -0.01108021	        -37.54573797	         -0.00000616	         -0.01107405
     0.00009000	         -0.01041675	        247.03284223	         -0.00000595	         -0.01041080
     0.00009200	         -0.01057237	       1170.97275460	         -0.00000453	         -0.01056784
     0.00009400	         -0.01152362	       2085.38263558	         -0.00000128	         -0.01152234
     0.00009600	         -0.01304294	       2145.82898503	          0.00000295	         -0.01304590
     0.00009800	         -0.01473765	       1210.68354946	          0.00000631	         -0.01474396
     0.00010000	         -0.01613022	          1.81441699	          0.00000752	         -0.01613774
     0.00010200	         -0.01683142	       -640.49023892	          0.00000688	         -0.01683830
     0.00010400	         -0.01665238	       -678.97189161	          0.00000556	         -0.01665794
     0.00010600	         -0.01558814	       -573.75725497	          0.00000431	         -0.01559245
     0.00010800	         -0.01375773	       -559.18594489	          0.00000318	         -0.01376091
     0.00011000	         -0.01139273	       -692.52179240	          0.00000193	         -0.01139466
     0.00011200	         -0.00886230	       -846.60156885	          0.00000039	         -0.00886269
     0.00011400	         -0.00659599	       -917.27323881	         -0.00000138	         -0.00659461
     0.00011600	         -0.00490657	       -820.16700462	         -0.00000311	         -0.00490346
     0.00011800	         -0.00384287	       -521.85476379	         -0.00000446	         -0.00383842
     0.00012000	         -0.00322160	       -167.23087237	         -0.00000514	         -0.00321646
     0.00012200	         -0.00279559	        200.58807967	         -0.00000511	         -0.00279048
     0.00012400	         -0.00221567	        837.18288805	         -0.00000407	         -0.00221159
     0.00012600	         -0.00179223	       1166.54633476	         -0.00000207	         -0.00179016
     0.00012800	         -0.00161866	       1270.03948501	          0.00000037	         -0.00161903
     0.00013000	         -0.00151181	        421.57722256	          0.00000206	         -0.00151387
     0.00013200	         -0.00185055	       -804.54137008	          0.00000168	         -0.00185223
     0.00013400	         -0.00284118	      -1460.38288014	         -0.00000059	         -0.00284059
     0.00013600	         -0.00463146	      -1240.39245202	         -0.00000329	         -0.00462817
     0.00013800	         -0.00718450	       -559.95458905	         -0.00000509	         -0.00717941
     0.00014000	         -0.01016260	        -51.91954230	         -0.00000570	         -0.01015689
     0.00014200	         -0.01298551	        523.41469312	         -0.00000523	         -0.01298028
     0.00014400	         -0.01501735	       1927.17849885	         -0.00000278	         -0.01501457
     0.00014600	         -0.01576224	       3986.15244966	          0.00000313	         -0.01576537
     0.00014800	         -0.01501718	       5089.68547076	          0.00001221	         -0.01502939
     0.00015000	         -0.01296828	       3745.69661691	          0.00002104	         -0.01298932
     0.00015200	         -0.01017811	        217.77219521	          0.00002501	         -0.01020312
     0.00015400	         -0.00739771	      -3487.48685363	          0.00002174	         -0.00741945
     0.00015600	         -0.00530829	      -5061.01775777	          0.00001319	         -0.00532148
     0.00015800	         -0.00432459	      -4116.54923544	          0.00000401	         -0.00432860
     0.00016000	         -0.00449294	      -2092.85670093	         -0.00000220	         -0.00449074
     0.00016200	         -0.00550412	       -649.87005150	         -0.00000494	         -0.00549918
     0.00016400	         -0.00660743	         -5.91086837	         -0.00000560	         -0.00660183
     0.00016600	         -0.00753781	         65.54549512	         -0.00000554	         -0.00753227
     0.00016800	         -0.00787258	         94.68015637	         -0.00000538	         -0.00786720
     0.00017000	         -0.00715284	       -179.12143808	         -0.00000546	         -0.00714738
     0.00017200	         -0.00581344	       -272.82554896	         -0.00000591	         -0.00580753
     0.00017400	         -0.00439586	        355.10351308	         -0.00000583	         -0.00439003
     0.00017600	         -0.00348190	       1657.54592740	         -0.00000382	         -0.00347808
     0.00017800	         -0.00349891	       2884.74159668	          0.00000072	         -0.00349964
     0.00018000	         -0.00462675	       3023.25287064	          0.00000663	         -0.00463339
     0.00018200	         -0.00676588	       1754.81618622	          0.00001141	         -0.00677729
     0.00018400	         -0.00947283	        -54.45952336	          0.00001311	         -0.00948594
     0.00018600	         -0.01198297	       -944.02511479	          0.00001211	         -0.01199508
     0.00018800	         -0.01351134	       -537.66663608	          0.00001063	         -0.01352197
     0.00019000	         -0.01359850	        619.79872886	          0.00001071	         -0.01360921
     0.00019200	         -0.01230380	       1830.14069868	          0.00001316	         -0.01231696
     0.00019400	         -0.01014874	       2571.36327134	          0.00001756	         -0.01016630
     0.00019600	         -0.00786581	       2431.86699351	          0.00002257	         -0.00788837
     0.00019800	         -0.00618981	       1426.36740716	          0.00002643	         -0.00621624
     0.00020000	         -0.00567906	       -123.79373740	          0.00002773	         -0.00570679