Mercurial > repos > chemteam > biomd_neqgamma

comparison test-data/NEQGamma_outp.txt @ 1:afcb925def69 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 19:38:28 +0000
parents 4f3222cb5cf6
children
comparison
equal deleted inserted replaced
0:4f3222cb5cf6 1:afcb925def69
1 #x force_integral frict_coeff wdiss corrected_force_integral 1 #x force_integral frict_coeff wdiss corrected_force_integral
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000200 -0.00392321 -309.80490686 -0.00000031 -0.00392290 3 0.00000200 -0.00392321 -309.80490686 -0.00000031 -0.00392290
4 0.00000400 -0.00600385 -1433.31122481 -0.00000205 -0.00600180 4 0.00000400 -0.00600385 -1433.31122481 -0.00000205 -0.00600180
5 0.00000600 -0.00840497 -1302.42266399 -0.00000479 -0.00840018 5 0.00000600 -0.00840497 -1302.42266399 -0.00000479 -0.00840018
6 0.00000800 -0.01081599 -696.00283593 -0.00000679 -0.01080921 6 0.00000800 -0.01081599 -696.00283593 -0.00000679 -0.01080921
7 0.00001000 -0.01276543 59.67135417 -0.00000742 -0.01275801 7 0.00001000 -0.01276543 59.67135417 -0.00000742 -0.01275801
8 0.00001200 -0.01395301 200.26534006 -0.00000716 -0.01394585 8 0.00001200 -0.01395301 200.26534006 -0.00000716 -0.01394585
9 0.00001400 -0.01428272 -211.00314767 -0.00000717 -0.01427554 9 0.00001400 -0.01428272 -211.00314767 -0.00000717 -0.01427554
10 0.00001600 -0.01390386 -299.86397145 -0.00000769 -0.01389617 10 0.00001600 -0.01390386 -299.86397145 -0.00000769 -0.01389617
11 0.00001800 -0.01311337 706.27695160 -0.00000728 -0.01310609 11 0.00001800 -0.01311337 706.27695160 -0.00000728 -0.01310609
12 0.00002000 -0.01220919 2436.13821354 -0.00000414 -0.01220505 12 0.00002000 -0.01220919 2436.13821354 -0.00000414 -0.01220505
13 0.00002200 -0.01144642 3505.21213240 0.00000181 -0.01144822 13 0.00002200 -0.01144642 3505.21213240 0.00000181 -0.01144822
14 0.00002400 -0.01105948 2809.74173435 0.00000812 -0.01106760 14 0.00002400 -0.01105948 2809.74173435 0.00000812 -0.01106760
15 0.00002600 -0.01123787 993.11451262 0.00001192 -0.01124979 15 0.00002600 -0.01123787 993.11451262 0.00001192 -0.01124979
16 0.00002800 -0.01205259 -248.07012791 0.00001267 -0.01206525 16 0.00002800 -0.01205259 -248.07012791 0.00001267 -0.01206525
17 0.00003000 -0.01340318 -195.60392001 0.00001222 -0.01341541 17 0.00003000 -0.01340318 -195.60392001 0.00001222 -0.01341541
18 0.00003200 -0.01506203 141.25051892 0.00001217 -0.01507420 18 0.00003200 -0.01506203 141.25051892 0.00001217 -0.01507420
19 0.00003400 -0.01675665 -363.71528632 0.00001195 -0.01676860 19 0.00003400 -0.01675665 -363.71528632 0.00001195 -0.01676860
20 0.00003600 -0.01826220 -1519.36792976 0.00001006 -0.01827227 20 0.00003600 -0.01826220 -1519.36792976 0.00001006 -0.01827227
21 0.00003800 -0.01947399 -1956.43454302 0.00000659 -0.01948058 21 0.00003800 -0.01947399 -1956.43454302 0.00000659 -0.01948058
22 0.00004000 -0.02036612 -865.57527338 0.00000377 -0.02036989 22 0.00004000 -0.02036612 -865.57527338 0.00000377 -0.02036989
23 0.00004200 -0.02092478 626.10860652 0.00000353 -0.02092831 23 0.00004200 -0.02092478 626.10860652 0.00000353 -0.02092831
24 0.00004400 -0.02108110 565.05574074 0.00000472 -0.02108581 24 0.00004400 -0.02108110 565.05574074 0.00000472 -0.02108581
25 0.00004600 -0.02089789 -1403.86956218 0.00000388 -0.02090177 25 0.00004600 -0.02089789 -1403.86956218 0.00000388 -0.02090177
26 0.00004800 -0.02047142 -2830.86397506 -0.00000036 -0.02047107 26 0.00004800 -0.02047142 -2830.86397506 -0.00000036 -0.02047107
27 0.00005000 -0.01987024 -2293.53919791 -0.00000548 -0.01986476 27 0.00005000 -0.01987024 -2293.53919791 -0.00000548 -0.01986476
28 0.00005200 -0.01919238 -417.60570188 -0.00000819 -0.01918419 28 0.00005200 -0.01919238 -417.60570188 -0.00000819 -0.01918419
29 0.00005400 -0.01839938 834.36904591 -0.00000777 -0.01839160 29 0.00005400 -0.01839938 834.36904591 -0.00000777 -0.01839160
30 0.00005600 -0.01743683 434.72799961 -0.00000650 -0.01743032 30 0.00005600 -0.01743683 434.72799961 -0.00000650 -0.01743032
31 0.00005800 -0.01635230 -519.66723923 -0.00000659 -0.01634571 31 0.00005800 -0.01635230 -519.66723923 -0.00000659 -0.01634571
32 0.00006000 -0.01530848 -329.29698187 -0.00000744 -0.01530104 32 0.00006000 -0.01530848 -329.29698187 -0.00000744 -0.01530104
33 0.00006200 -0.01449254 858.01810556 -0.00000691 -0.01448563 33 0.00006200 -0.01449254 858.01810556 -0.00000691 -0.01448563
34 0.00006400 -0.01404057 1441.72347492 -0.00000461 -0.01403596 34 0.00006400 -0.01404057 1441.72347492 -0.00000461 -0.01403596
35 0.00006600 -0.01404177 879.60901414 -0.00000229 -0.01403949 35 0.00006600 -0.01404177 879.60901414 -0.00000229 -0.01403949
36 0.00006800 -0.01456203 334.25351485 -0.00000108 -0.01456096 36 0.00006800 -0.01456203 334.25351485 -0.00000108 -0.01456096
37 0.00007000 -0.01559948 652.00817770 -0.00000009 -0.01559939 37 0.00007000 -0.01559948 652.00817770 -0.00000009 -0.01559939
38 0.00007200 -0.01700283 1250.72698300 0.00000181 -0.01700464 38 0.00007200 -0.01700283 1250.72698300 0.00000181 -0.01700464
39 0.00007400 -0.01850442 1051.23806218 0.00000412 -0.01850854 39 0.00007400 -0.01850442 1051.23806218 0.00000412 -0.01850854
40 0.00007600 -0.01981895 -253.25084775 0.00000491 -0.01982387 40 0.00007600 -0.01981895 -253.25084775 0.00000491 -0.01982387
41 0.00007800 -0.02071374 -1453.27137086 0.00000321 -0.02071694 41 0.00007800 -0.02071374 -1453.27137086 0.00000321 -0.02071694
42 0.00008000 -0.02104305 -880.42089139 0.00000087 -0.02104392 42 0.00008000 -0.02104305 -880.42089139 0.00000087 -0.02104392
43 0.00008200 -0.02077116 1078.66842032 0.00000107 -0.02077223 43 0.00008200 -0.02077116 1078.66842032 0.00000107 -0.02077223
44 0.00008400 -0.01997438 2679.13981866 0.00000483 -0.01997921 44 0.00008400 -0.01997438 2679.13981866 0.00000483 -0.01997921
45 0.00008600 -0.01898980 1426.95656188 0.00000894 -0.01899874 45 0.00008600 -0.01898980 1426.95656188 0.00000894 -0.01899874
46 0.00008800 -0.01814123 802.46409967 0.00001117 -0.01815240 46 0.00008800 -0.01814123 802.46409967 0.00001117 -0.01815240
47 0.00009000 -0.01764277 273.85567979 0.00001224 -0.01765501 47 0.00009000 -0.01764277 273.85567979 0.00001224 -0.01765501
48 0.00009200 -0.01769785 98.53732822 0.00001261 -0.01771046 48 0.00009200 -0.01769785 98.53732822 0.00001261 -0.01771046
49 0.00009400 -0.01829684 125.57269254 0.00001284 -0.01830967 49 0.00009400 -0.01829684 125.57269254 0.00001284 -0.01830967
50 0.00009600 -0.01933400 173.04677203 0.00001314 -0.01934713 50 0.00009600 -0.01933400 173.04677203 0.00001314 -0.01934713
51 0.00009800 -0.02061627 38.14199457 0.00001335 -0.02062962 51 0.00009800 -0.02061627 38.14199457 0.00001335 -0.02062962
52 0.00010000 -0.02175551 -405.56366316 0.00001298 -0.02176849 52 0.00010000 -0.02175551 -405.56366316 0.00001298 -0.02176849
53 0.00010200 -0.02224141 -969.69926808 0.00001161 -0.02225302 53 0.00010200 -0.02224141 -969.69926808 0.00001161 -0.02225302
54 0.00010400 -0.02170288 -1401.79910164 0.00000923 -0.02171211 54 0.00010400 -0.02170288 -1401.79910164 0.00000923 -0.02171211
55 0.00010600 -0.02011306 -1439.01003806 0.00000639 -0.02011945 55 0.00010600 -0.02011306 -1439.01003806 0.00000639 -0.02011945
56 0.00010800 -0.01776066 -1113.56692890 0.00000384 -0.01776450 56 0.00010800 -0.01776066 -1113.56692890 0.00000384 -0.01776450
57 0.00011000 -0.01509030 -682.72476001 0.00000204 -0.01509235 57 0.00011000 -0.01509030 -682.72476001 0.00000204 -0.01509235
58 0.00011200 -0.01258934 -253.52957929 0.00000111 -0.01259045 58 0.00011200 -0.01258934 -253.52957929 0.00000111 -0.01259045
59 0.00011400 -0.01068666 239.99423089 0.00000109 -0.01068776 59 0.00011400 -0.01068666 239.99423089 0.00000109 -0.01068776
60 0.00011600 -0.00962881 861.55125965 0.00000220 -0.00963100 60 0.00011600 -0.00962881 861.55125965 0.00000220 -0.00963100
61 0.00011800 -0.00937474 1593.45081266 0.00000465 -0.00937939 61 0.00011800 -0.00937474 1593.45081266 0.00000465 -0.00937939
62 0.00012000 -0.00963019 2144.52398093 0.00000839 -0.00963857 62 0.00012000 -0.00963019 2144.52398093 0.00000839 -0.00963857
63 0.00012200 -0.01000354 2216.16123424 0.00001275 -0.01001629 63 0.00012200 -0.01000354 2216.16123424 0.00001275 -0.01001629
64 0.00012400 -0.01012789 2740.29495857 0.00001771 -0.01014560 64 0.00012400 -0.01012789 2740.29495857 0.00001771 -0.01014560
65 0.00012600 -0.01002803 642.99155129 0.00002109 -0.01004912 65 0.00012600 -0.01002803 642.99155129 0.00002109 -0.01004912
66 0.00012800 -0.00980763 673.17973142 0.00002241 -0.00983004 66 0.00012800 -0.00980763 673.17973142 0.00002241 -0.00983004
67 0.00013000 -0.00958833 -276.05014319 0.00002280 -0.00961113 67 0.00013000 -0.00958833 -276.05014319 0.00002280 -0.00961113
68 0.00013200 -0.00971501 -1331.11596207 0.00002120 -0.00973621 68 0.00013200 -0.00971501 -1331.11596207 0.00002120 -0.00973621
69 0.00013400 -0.01040330 -2042.60347448 0.00001782 -0.01042112 69 0.00013400 -0.01040330 -2042.60347448 0.00001782 -0.01042112
70 0.00013600 -0.01175235 -2339.54888278 0.00001344 -0.01176579 70 0.00013600 -0.01175235 -2339.54888278 0.00001344 -0.01176579
71 0.00013800 -0.01367748 -2263.02943488 0.00000884 -0.01368632 71 0.00013800 -0.01367748 -2263.02943488 0.00000884 -0.01368632
72 0.00014000 -0.01586775 -1978.10144773 0.00000460 -0.01587234 72 0.00014000 -0.01586775 -1978.10144773 0.00000460 -0.01587234
73 0.00014200 -0.01781525 -1395.88433631 0.00000122 -0.01781647 73 0.00014200 -0.01781525 -1395.88433631 0.00000122 -0.01781647
74 0.00014400 -0.01894530 -136.33782409 -0.00000031 -0.01894499 74 0.00014400 -0.01894530 -136.33782409 -0.00000031 -0.01894499
75 0.00014600 -0.01884929 1692.89613965 0.00000125 -0.01885054 75 0.00014600 -0.01884929 1692.89613965 0.00000125 -0.01885054
76 0.00014800 -0.01750485 2974.81823090 0.00000591 -0.01751076 76 0.00014800 -0.01750485 2974.81823090 0.00000591 -0.01751076
77 0.00015000 -0.01532342 2642.88373319 0.00001153 -0.01533495 77 0.00015000 -0.01532342 2642.88373319 0.00001153 -0.01533495
78 0.00015200 -0.01295535 913.24280375 0.00001509 -0.01297044 78 0.00015200 -0.01295535 913.24280375 0.00001509 -0.01297044
79 0.00015400 -0.01100340 -927.03460327 0.00001507 -0.01101847 79 0.00015400 -0.01100340 -927.03460327 0.00001507 -0.01101847
80 0.00015600 -0.00985920 -1689.34471443 0.00001246 -0.00987166 80 0.00015600 -0.00985920 -1689.34471443 0.00001246 -0.00987166
81 0.00015800 -0.00966688 -1332.07133205 0.00000944 -0.00967631 81 0.00015800 -0.00966688 -1332.07133205 0.00000944 -0.00967631
82 0.00016000 -0.01029419 -793.99131765 0.00000731 -0.01030150 82 0.00016000 -0.01029419 -793.99131765 0.00000731 -0.01030150
83 0.00016200 -0.01132573 -941.55813718 0.00000557 -0.01133130 83 0.00016200 -0.01132573 -941.55813718 0.00000557 -0.01133130
84 0.00016400 -0.01208447 -1038.93906805 0.00000359 -0.01208806 84 0.00016400 -0.01208447 -1038.93906805 0.00000359 -0.01208806
85 0.00016600 -0.01209668 -2451.04087672 0.00000010 -0.01209679 85 0.00016600 -0.01209668 -2451.04087672 0.00000010 -0.01209679
86 0.00016800 -0.01109858 -1619.20548854 -0.00000397 -0.01109462 86 0.00016800 -0.01109858 -1619.20548854 -0.00000397 -0.01109462
87 0.00017000 -0.00915750 -1037.16157762 -0.00000662 -0.00915087 87 0.00017000 -0.00915750 -1037.16157762 -0.00000662 -0.00915087
88 0.00017200 -0.00686287 -505.22323695 -0.00000817 -0.00685471 88 0.00017200 -0.00686287 -505.22323695 -0.00000817 -0.00685471
89 0.00017400 -0.00489099 169.23053990 -0.00000850 -0.00488249 89 0.00017400 -0.00489099 169.23053990 -0.00000850 -0.00488249
90 0.00017600 -0.00385466 1119.27836540 -0.00000721 -0.00384744 90 0.00017600 -0.00385466 1119.27836540 -0.00000721 -0.00384744
91 0.00017800 -0.00413820 2035.34756564 -0.00000406 -0.00413414 91 0.00017800 -0.00413820 2035.34756564 -0.00000406 -0.00413414
92 0.00018000 -0.00577393 2281.35445610 0.00000026 -0.00577419 92 0.00018000 -0.00577393 2281.35445610 0.00000026 -0.00577419
93 0.00018200 -0.00843098 1475.48961051 0.00000402 -0.00843500 93 0.00018200 -0.00843098 1475.48961051 0.00000402 -0.00843500
94 0.00018400 -0.01147212 132.45287134 0.00000562 -0.01147774 94 0.00018400 -0.01147212 132.45287134 0.00000562 -0.01147774
95 0.00018600 -0.01409490 -616.86762340 0.00000514 -0.01410004 95 0.00018600 -0.01409490 -616.86762340 0.00000514 -0.01410004
96 0.00018800 -0.01561112 -391.31151887 0.00000413 -0.01561525 96 0.00018800 -0.01561112 -391.31151887 0.00000413 -0.01561525
97 0.00019000 -0.01567912 413.81613798 0.00000415 -0.01568328 97 0.00019000 -0.01567912 413.81613798 0.00000415 -0.01568328
98 0.00019200 -0.01440515 1254.39214820 0.00000582 -0.01441097 98 0.00019200 -0.01440515 1254.39214820 0.00000582 -0.01441097
99 0.00019400 -0.01231202 1786.35191510 0.00000886 -0.01232088 99 0.00019400 -0.01231202 1786.35191510 0.00000886 -0.01232088
100 0.00019600 -0.01014927 1765.17722675 0.00001241 -0.01016169 100 0.00019600 -0.01014927 1765.17722675 0.00001241 -0.01016169
101 0.00019800 -0.00865789 1160.67458116 0.00001534 -0.00867323 101 0.00019800 -0.00865789 1160.67458116 0.00001534 -0.00867323
102 0.00020000 -0.00832999 80.82726004 0.00001658 -0.00834657 102 0.00020000 -0.00832999 80.82726004 0.00001658 -0.00834657