view test-data/NEQGamma_outp2.txt @ 1:afcb925def69 draft default tip

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:38:28 +0000
parents 4f3222cb5cf6
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	         -0.00330406	       -133.28849699	         -0.00000013	         -0.00330393
     0.00000400	         -0.00636445	      -2381.86180009	         -0.00000265	         -0.00636180
     0.00000600	         -0.00965354	      -2484.15267240	         -0.00000751	         -0.00964603
     0.00000800	         -0.01252890	      -1272.80096612	         -0.00001127	         -0.01251763
     0.00001000	         -0.01442164	        423.68679663	         -0.00001212	         -0.01440951
     0.00001200	         -0.01503189	        831.83995256	         -0.00001086	         -0.01502103
     0.00001400	         -0.01441631	       -230.42745195	         -0.00001026	         -0.01440604
     0.00001600	         -0.01302548	       -952.91141368	         -0.00001145	         -0.01301403
     0.00001800	         -0.01151471	        590.17608290	         -0.00001181	         -0.01150290
     0.00002000	         -0.01045748	       3845.90958964	         -0.00000737	         -0.01045010
     0.00002200	         -0.01022110	       5899.47589006	          0.00000237	         -0.01022347
     0.00002400	         -0.01098400	       4279.46998290	          0.00001255	         -0.01099655
     0.00002600	         -0.01275202	       -104.14401258	          0.00001673	         -0.01276875
     0.00002800	         -0.01533740	      -3909.86256270	          0.00001271	         -0.01535011
     0.00003000	         -0.01834052	      -4788.99317502	          0.00000401	         -0.01834454
     0.00003200	         -0.02122997	      -3301.01366740	         -0.00000408	         -0.02122589
     0.00003400	         -0.02350381	      -1403.16159163	         -0.00000878	         -0.02349503
     0.00003600	         -0.02483672	        -78.25817913	         -0.00001026	         -0.02482646
     0.00003800	         -0.02517675	       1135.56715521	         -0.00000921	         -0.02516755
     0.00004000	         -0.02469464	       2766.59296252	         -0.00000530	         -0.02468934
     0.00004200	         -0.02365645	       3620.20835160	          0.00000108	         -0.02365753
     0.00004400	         -0.02230644	       1864.88983572	          0.00000657	         -0.02231301
     0.00004600	         -0.02092224	      -2090.84722338	          0.00000634	         -0.02092858
     0.00004800	         -0.01977588	      -4421.29824187	         -0.00000017	         -0.01977571
     0.00005000	         -0.01901760	      -3386.87284209	         -0.00000798	         -0.01900962
     0.00005200	         -0.01861994	       -469.37379811	         -0.00001183	         -0.01860811
     0.00005400	         -0.01835163	       1268.58791117	         -0.00001103	         -0.01834059
     0.00005600	         -0.01796265	        476.93398323	         -0.00000929	         -0.01795336
     0.00005800	         -0.01738252	      -1061.30425422	         -0.00000987	         -0.01737265
     0.00006000	         -0.01676130	       -834.98588086	         -0.00001177	         -0.01674953
     0.00006200	         -0.01633255	        862.10811813	         -0.00001174	         -0.01632081
     0.00006400	         -0.01629663	       1554.68011169	         -0.00000933	         -0.01628730
     0.00006600	         -0.01682112	        319.07926355	         -0.00000745	         -0.01681367
     0.00006800	         -0.01803550	      -1148.25167151	         -0.00000828	         -0.01802722
     0.00007000	         -0.01990021	      -1258.58854242	         -0.00001069	         -0.01988953
     0.00007200	         -0.02209227	       -304.96491060	         -0.00001225	         -0.02208002
     0.00007400	         -0.02412258	        411.89892915	         -0.00001214	         -0.02411044
     0.00007600	         -0.02554865	         39.57427761	         -0.00001169	         -0.02553696
     0.00007800	         -0.02611824	       -461.77296900	         -0.00001212	         -0.02610613
     0.00008000	         -0.02580973	        820.66748274	         -0.00001176	         -0.02579797
     0.00008200	         -0.02480289	       3370.67563342	         -0.00000756	         -0.02479533
     0.00008400	         -0.02346738	       4763.50495633	          0.00000057	         -0.02346795
     0.00008600	         -0.02222273	       2462.32253430	          0.00000780	         -0.02223053
     0.00008800	         -0.02150421	        342.86704241	          0.00001060	         -0.02151481
     0.00009000	         -0.02163462	      -1586.69979832	          0.00000936	         -0.02164398
     0.00009200	         -0.02259376	      -2725.86237646	          0.00000504	         -0.02259881
     0.00009400	         -0.02410201	      -2752.77459999	         -0.00000043	         -0.02410158
     0.00009600	         -0.02583460	      -1884.11043862	         -0.00000507	         -0.02582953
     0.00009800	         -0.02750085	       -851.86132583	         -0.00000781	         -0.02749304
     0.00010000	         -0.02870505	       -233.73240573	         -0.00000889	         -0.02869616
     0.00010200	         -0.02898468	       -145.07126219	         -0.00000927	         -0.02897541
     0.00010400	         -0.02805692	       -362.01585846	         -0.00000978	         -0.02804714
     0.00010600	         -0.02599487	       -429.21542217	         -0.00001057	         -0.02598430
     0.00010800	         -0.02318061	       -253.15913551	         -0.00001125	         -0.02316936
     0.00011000	         -0.02011980	         22.70007201	         -0.00001148	         -0.02010832
     0.00011200	         -0.01731324	        372.80924371	         -0.00001109	         -0.01730216
     0.00011400	         -0.01517354	        923.77711421	         -0.00000979	         -0.01516375
     0.00011600	         -0.01393412	       1691.49330817	         -0.00000718	         -0.01392695
     0.00011800	         -0.01359860	       2412.35712776	         -0.00000307	         -0.01359553
     0.00012000	         -0.01397801	       2545.73678188	          0.00000189	         -0.01397989
     0.00012200	         -0.01476766	       1674.16429547	          0.00000611	         -0.01477377
     0.00012400	         -0.01567924	        777.13140500	          0.00000856	         -0.01568779
     0.00012600	         -0.01639225	      -1436.21101812	          0.00000790	         -0.01640015
     0.00012800	         -0.01675034	      -1201.74753470	          0.00000526	         -0.01675560
     0.00013000	         -0.01683481	       -753.35866591	          0.00000331	         -0.01683811
     0.00013200	         -0.01677711	        -99.92236918	          0.00000245	         -0.01677956
     0.00013400	         -0.01680665	        289.56830372	          0.00000264	         -0.01680929
     0.00013600	         -0.01717171	         66.17677573	          0.00000300	         -0.01717471
     0.00013800	         -0.01805922	       -817.13946083	          0.00000225	         -0.01806146
     0.00014000	         -0.01950682	      -1857.22940676	         -0.00000043	         -0.01950640
     0.00014200	         -0.02128489	      -2445.03687958	         -0.00000473	         -0.02128016
     0.00014400	         -0.02288252	      -2020.12571316	         -0.00000920	         -0.02287333
     0.00014600	         -0.02372178	       -694.65979328	         -0.00001191	         -0.02370987
     0.00014800	         -0.02349327	        399.45884033	         -0.00001221	         -0.02348107
     0.00015000	         -0.02231618	        261.60803247	         -0.00001154	         -0.02230464
     0.00015200	         -0.02058259	       -411.84112715	         -0.00001169	         -0.02057090
     0.00015400	         -0.01869749	       -211.80655002	         -0.00001232	         -0.01868517
     0.00015600	         -0.01700933	       1048.42865059	         -0.00001148	         -0.01699785
     0.00015800	         -0.01583020	       2228.83367262	         -0.00000820	         -0.01582200
     0.00016000	         -0.01534495	       2103.57181338	         -0.00000387	         -0.01534108
     0.00016200	         -0.01544411	        519.62486357	         -0.00000125	         -0.01544286
     0.00016400	         -0.01569072	      -1028.87788255	         -0.00000176	         -0.01568896
     0.00016600	         -0.01528460	      -2540.67939713	         -0.00000533	         -0.01527927
     0.00016800	         -0.01372341	      -1586.40765558	         -0.00000945	         -0.01371395
     0.00017000	         -0.01111279	       -608.74088555	         -0.00001165	         -0.01110114
     0.00017200	         -0.00787247	        -98.48751533	         -0.00001236	         -0.00786012
     0.00017400	         -0.00473024	        132.55950431	         -0.00001232	         -0.00471792
     0.00017600	         -0.00244342	        621.24243204	         -0.00001157	         -0.00243186
     0.00017800	         -0.00158672	       1466.14801470	         -0.00000948	         -0.00157723
     0.00018000	         -0.00237524	       2072.72739658	         -0.00000594	         -0.00236930
     0.00018200	         -0.00458287	       1660.92937662	         -0.00000221	         -0.00458066
     0.00018400	         -0.00756423	        478.60229674	         -0.00000007	         -0.00756416
     0.00018600	         -0.01037347	       -357.28218104	          0.00000005	         -0.01037352
     0.00018800	         -0.01208003	       -317.58912475	         -0.00000062	         -0.01207941
     0.00019000	         -0.01212748	        261.97719041	         -0.00000068	         -0.01212680
     0.00019200	         -0.01054721	        850.01206613	          0.00000043	         -0.01054764
     0.00019400	         -0.00795757	       1243.59320758	          0.00000253	         -0.00796010
     0.00019600	         -0.00530655	       1400.77162096	          0.00000517	         -0.00531172
     0.00019800	         -0.00351460	       1206.09019462	          0.00000778	         -0.00352238
     0.00020000	         -0.00315052	        434.54629645	          0.00000942	         -0.00315994