Mercurial > repos > chemteam > fastpca
comparison test-data/NEQGamma_outp1.txt @ 3:9ca30ad95444 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author | chemteam |
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date | Fri, 13 Nov 2020 19:37:55 +0000 |
parents | 6f2029791c94 |
children |
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2:6f2029791c94 | 3:9ca30ad95444 |
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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 -0.00028893 -1345.26646099 -0.00000135 -0.00028759 | 3 0.00000200 -0.00028893 -1345.26646099 -0.00000135 -0.00028759 |
4 0.00000400 -0.00232537 -1454.28761686 -0.00000414 -0.00232122 | 4 0.00000400 -0.00232537 -1454.28761686 -0.00000414 -0.00232122 |
5 0.00000600 -0.00534240 -264.14035591 -0.00000586 -0.00533654 | 5 0.00000600 -0.00534240 -264.14035591 -0.00000586 -0.00533654 |
6 0.00000800 -0.00892032 570.71230720 -0.00000556 -0.00891476 | 6 0.00000800 -0.00892032 570.71230720 -0.00000556 -0.00891476 |
7 0.00001000 -0.01233174 482.67878751 -0.00000450 -0.01232723 | 7 0.00001000 -0.01233174 482.67878751 -0.00000450 -0.01232723 |
8 0.00001200 -0.01484120 -306.50010800 -0.00000433 -0.01483688 | 8 0.00001200 -0.01484120 -306.50010800 -0.00000433 -0.01483688 |
9 0.00001400 -0.01592271 -678.79838871 -0.00000531 -0.01591740 | 9 0.00001400 -0.01592271 -678.79838871 -0.00000531 -0.01591740 |
10 0.00001600 -0.01540730 129.24578885 -0.00000586 -0.01540143 | 10 0.00001600 -0.01540730 129.24578885 -0.00000586 -0.01540143 |
11 0.00001800 -0.01350838 1433.88087902 -0.00000430 -0.01350408 | 11 0.00001800 -0.01350838 1433.88087902 -0.00000430 -0.01350408 |
12 0.00002000 -0.01074543 1769.49504443 -0.00000110 -0.01074434 | 12 0.00002000 -0.01074543 1769.49504443 -0.00000110 -0.01074434 |
13 0.00002200 -0.00782545 525.42519661 0.00000120 -0.00782665 | 13 0.00002200 -0.00782545 525.42519661 0.00000120 -0.00782665 |
14 0.00002400 -0.00551646 -1354.79390711 0.00000037 -0.00551683 | 14 0.00002400 -0.00551646 -1354.79390711 0.00000037 -0.00551683 |
15 0.00002600 -0.00443259 -2004.09700782 -0.00000299 -0.00442960 | 15 0.00002600 -0.00443259 -2004.09700782 -0.00000299 -0.00442960 |
16 0.00002800 -0.00480792 -481.28911857 -0.00000547 -0.00480244 | 16 0.00002800 -0.00480792 -481.28911857 -0.00000547 -0.00480244 |
17 0.00003000 -0.00643049 2092.57404588 -0.00000386 -0.00642663 | 17 0.00003000 -0.00643049 2092.57404588 -0.00000386 -0.00642663 |
18 0.00003200 -0.00878093 3287.09518295 0.00000152 -0.00878245 | 18 0.00003200 -0.00878093 3287.09518295 0.00000152 -0.00878245 |
19 0.00003400 -0.01123762 1810.83705441 0.00000661 -0.01124423 | 19 0.00003400 -0.01123762 1810.83705441 0.00000661 -0.01124423 |
20 0.00003600 -0.01326588 -1271.21578790 0.00000715 -0.01327304 | 20 0.00003600 -0.01326588 -1271.21578790 0.00000715 -0.01327304 |
21 0.00003800 -0.01459317 -3241.15658461 0.00000264 -0.01459581 | 21 0.00003800 -0.01459317 -3241.15658461 0.00000264 -0.01459581 |
22 0.00004000 -0.01524085 -2483.33843193 -0.00000308 -0.01523777 | 22 0.00004000 -0.01524085 -2483.33843193 -0.00000308 -0.01523777 |
23 0.00004200 -0.01546401 -1.82301038 -0.00000557 -0.01545845 | 23 0.00004200 -0.01546401 -1.82301038 -0.00000557 -0.01545845 |
24 0.00004400 -0.01558410 1555.33658588 -0.00000401 -0.01558009 | 24 0.00004400 -0.01558410 1555.33658588 -0.00000401 -0.01558009 |
25 0.00004600 -0.01603192 960.69346965 -0.00000150 -0.01603042 | 25 0.00004600 -0.01603192 960.69346965 -0.00000150 -0.01603042 |
26 0.00004800 -0.01694582 -784.52267942 -0.00000132 -0.01694450 | 26 0.00004800 -0.01694582 -784.52267942 -0.00000132 -0.01694450 |
27 0.00005000 -0.01809375 -1447.42762641 -0.00000355 -0.01809019 | 27 0.00005000 -0.01809375 -1447.42762641 -0.00000355 -0.01809019 |
28 0.00005200 -0.01916352 -598.12158006 -0.00000560 -0.01915792 | 28 0.00005200 -0.01916352 -598.12158006 -0.00000560 -0.01915792 |
29 0.00005400 -0.01967108 508.73630130 -0.00000569 -0.01966539 | 29 0.00005400 -0.01967108 508.73630130 -0.00000569 -0.01966539 |
30 0.00005600 -0.01920233 634.81104146 -0.00000455 -0.01919778 | 30 0.00005600 -0.01920233 634.81104146 -0.00000455 -0.01919778 |
31 0.00005800 -0.01764643 -33.15102509 -0.00000394 -0.01764248 | 31 0.00005800 -0.01764643 -33.15102509 -0.00000394 -0.01764248 |
32 0.00006000 -0.01531761 -485.10192035 -0.00000446 -0.01531314 | 32 0.00006000 -0.01531761 -485.10192035 -0.00000446 -0.01531314 |
33 0.00006200 -0.01285302 -375.61072392 -0.00000532 -0.01284769 | 33 0.00006200 -0.01285302 -375.61072392 -0.00000532 -0.01284769 |
34 0.00006400 -0.01095150 -90.31689620 -0.00000579 -0.01094571 | 34 0.00006400 -0.01095150 -90.31689620 -0.00000579 -0.01094571 |
35 0.00006600 -0.01011817 242.77363760 -0.00000564 -0.01011253 | 35 0.00006600 -0.01011817 242.77363760 -0.00000564 -0.01011253 |
36 0.00006800 -0.01052398 1053.59838602 -0.00000434 -0.01051964 | 36 0.00006800 -0.01052398 1053.59838602 -0.00000434 -0.01051964 |
37 0.00007000 -0.01200084 2387.77239428 -0.00000090 -0.01199995 | 37 0.00007000 -0.01200084 2387.77239428 -0.00000090 -0.01199995 |
38 0.00007200 -0.01412820 3253.13344370 0.00000474 -0.01413295 | 38 0.00007200 -0.01412820 3253.13344370 0.00000474 -0.01413295 |
39 0.00007400 -0.01634020 2389.26594789 0.00001038 -0.01635058 | 39 0.00007400 -0.01634020 2389.26594789 0.00001038 -0.01635058 |
40 0.00007600 -0.01802042 -263.98184134 0.00001251 -0.01803293 | 40 0.00007600 -0.01802042 -263.98184134 0.00001251 -0.01803293 |
41 0.00007800 -0.01864988 -2971.49817282 0.00000927 -0.01865915 | 41 0.00007800 -0.01864988 -2971.49817282 0.00000927 -0.01865915 |
42 0.00008000 -0.01803190 -3596.40029897 0.00000271 -0.01803460 | 42 0.00008000 -0.01803190 -3596.40029897 0.00000271 -0.01803460 |
43 0.00008200 -0.01641443 -2140.04635679 -0.00000303 -0.01641140 | 43 0.00008200 -0.01641443 -2140.04635679 -0.00000303 -0.01641140 |
44 0.00008400 -0.01424356 -508.98011481 -0.00000568 -0.01423789 | 44 0.00008400 -0.01424356 -508.98011481 -0.00000568 -0.01423789 |
45 0.00008600 -0.01233851 31.90196581 -0.00000616 -0.01233236 | 45 0.00008600 -0.01233851 31.90196581 -0.00000616 -0.01233236 |
46 0.00008800 -0.01108021 -37.54573797 -0.00000616 -0.01107405 | 46 0.00008800 -0.01108021 -37.54573797 -0.00000616 -0.01107405 |
47 0.00009000 -0.01041675 247.03284223 -0.00000595 -0.01041080 | 47 0.00009000 -0.01041675 247.03284223 -0.00000595 -0.01041080 |
48 0.00009200 -0.01057237 1170.97275460 -0.00000453 -0.01056784 | 48 0.00009200 -0.01057237 1170.97275460 -0.00000453 -0.01056784 |
49 0.00009400 -0.01152362 2085.38263558 -0.00000128 -0.01152234 | 49 0.00009400 -0.01152362 2085.38263558 -0.00000128 -0.01152234 |
50 0.00009600 -0.01304294 2145.82898503 0.00000295 -0.01304590 | 50 0.00009600 -0.01304294 2145.82898503 0.00000295 -0.01304590 |
51 0.00009800 -0.01473765 1210.68354946 0.00000631 -0.01474396 | 51 0.00009800 -0.01473765 1210.68354946 0.00000631 -0.01474396 |
52 0.00010000 -0.01613022 1.81441699 0.00000752 -0.01613774 | 52 0.00010000 -0.01613022 1.81441699 0.00000752 -0.01613774 |
53 0.00010200 -0.01683142 -640.49023892 0.00000688 -0.01683830 | 53 0.00010200 -0.01683142 -640.49023892 0.00000688 -0.01683830 |
54 0.00010400 -0.01665238 -678.97189161 0.00000556 -0.01665794 | 54 0.00010400 -0.01665238 -678.97189161 0.00000556 -0.01665794 |
55 0.00010600 -0.01558814 -573.75725497 0.00000431 -0.01559245 | 55 0.00010600 -0.01558814 -573.75725497 0.00000431 -0.01559245 |
56 0.00010800 -0.01375773 -559.18594489 0.00000318 -0.01376091 | 56 0.00010800 -0.01375773 -559.18594489 0.00000318 -0.01376091 |
57 0.00011000 -0.01139273 -692.52179240 0.00000193 -0.01139466 | 57 0.00011000 -0.01139273 -692.52179240 0.00000193 -0.01139466 |
58 0.00011200 -0.00886230 -846.60156885 0.00000039 -0.00886269 | 58 0.00011200 -0.00886230 -846.60156885 0.00000039 -0.00886269 |
59 0.00011400 -0.00659599 -917.27323881 -0.00000138 -0.00659461 | 59 0.00011400 -0.00659599 -917.27323881 -0.00000138 -0.00659461 |
60 0.00011600 -0.00490657 -820.16700462 -0.00000311 -0.00490346 | 60 0.00011600 -0.00490657 -820.16700462 -0.00000311 -0.00490346 |
61 0.00011800 -0.00384287 -521.85476379 -0.00000446 -0.00383842 | 61 0.00011800 -0.00384287 -521.85476379 -0.00000446 -0.00383842 |
62 0.00012000 -0.00322160 -167.23087237 -0.00000514 -0.00321646 | 62 0.00012000 -0.00322160 -167.23087237 -0.00000514 -0.00321646 |
63 0.00012200 -0.00279559 200.58807967 -0.00000511 -0.00279048 | 63 0.00012200 -0.00279559 200.58807967 -0.00000511 -0.00279048 |
64 0.00012400 -0.00221567 837.18288805 -0.00000407 -0.00221159 | 64 0.00012400 -0.00221567 837.18288805 -0.00000407 -0.00221159 |
65 0.00012600 -0.00179223 1166.54633476 -0.00000207 -0.00179016 | 65 0.00012600 -0.00179223 1166.54633476 -0.00000207 -0.00179016 |
66 0.00012800 -0.00161866 1270.03948501 0.00000037 -0.00161903 | 66 0.00012800 -0.00161866 1270.03948501 0.00000037 -0.00161903 |
67 0.00013000 -0.00151181 421.57722256 0.00000206 -0.00151387 | 67 0.00013000 -0.00151181 421.57722256 0.00000206 -0.00151387 |
68 0.00013200 -0.00185055 -804.54137008 0.00000168 -0.00185223 | 68 0.00013200 -0.00185055 -804.54137008 0.00000168 -0.00185223 |
69 0.00013400 -0.00284118 -1460.38288014 -0.00000059 -0.00284059 | 69 0.00013400 -0.00284118 -1460.38288014 -0.00000059 -0.00284059 |
70 0.00013600 -0.00463146 -1240.39245202 -0.00000329 -0.00462817 | 70 0.00013600 -0.00463146 -1240.39245202 -0.00000329 -0.00462817 |
71 0.00013800 -0.00718450 -559.95458905 -0.00000509 -0.00717941 | 71 0.00013800 -0.00718450 -559.95458905 -0.00000509 -0.00717941 |
72 0.00014000 -0.01016260 -51.91954230 -0.00000570 -0.01015689 | 72 0.00014000 -0.01016260 -51.91954230 -0.00000570 -0.01015689 |
73 0.00014200 -0.01298551 523.41469312 -0.00000523 -0.01298028 | 73 0.00014200 -0.01298551 523.41469312 -0.00000523 -0.01298028 |
74 0.00014400 -0.01501735 1927.17849885 -0.00000278 -0.01501457 | 74 0.00014400 -0.01501735 1927.17849885 -0.00000278 -0.01501457 |
75 0.00014600 -0.01576224 3986.15244966 0.00000313 -0.01576537 | 75 0.00014600 -0.01576224 3986.15244966 0.00000313 -0.01576537 |
76 0.00014800 -0.01501718 5089.68547076 0.00001221 -0.01502939 | 76 0.00014800 -0.01501718 5089.68547076 0.00001221 -0.01502939 |
77 0.00015000 -0.01296828 3745.69661691 0.00002104 -0.01298932 | 77 0.00015000 -0.01296828 3745.69661691 0.00002104 -0.01298932 |
78 0.00015200 -0.01017811 217.77219521 0.00002501 -0.01020312 | 78 0.00015200 -0.01017811 217.77219521 0.00002501 -0.01020312 |
79 0.00015400 -0.00739771 -3487.48685363 0.00002174 -0.00741945 | 79 0.00015400 -0.00739771 -3487.48685363 0.00002174 -0.00741945 |
80 0.00015600 -0.00530829 -5061.01775777 0.00001319 -0.00532148 | 80 0.00015600 -0.00530829 -5061.01775777 0.00001319 -0.00532148 |
81 0.00015800 -0.00432459 -4116.54923544 0.00000401 -0.00432860 | 81 0.00015800 -0.00432459 -4116.54923544 0.00000401 -0.00432860 |
82 0.00016000 -0.00449294 -2092.85670093 -0.00000220 -0.00449074 | 82 0.00016000 -0.00449294 -2092.85670093 -0.00000220 -0.00449074 |
83 0.00016200 -0.00550412 -649.87005150 -0.00000494 -0.00549918 | 83 0.00016200 -0.00550412 -649.87005150 -0.00000494 -0.00549918 |
84 0.00016400 -0.00660743 -5.91086837 -0.00000560 -0.00660183 | 84 0.00016400 -0.00660743 -5.91086837 -0.00000560 -0.00660183 |
85 0.00016600 -0.00753781 65.54549512 -0.00000554 -0.00753227 | 85 0.00016600 -0.00753781 65.54549512 -0.00000554 -0.00753227 |
86 0.00016800 -0.00787258 94.68015637 -0.00000538 -0.00786720 | 86 0.00016800 -0.00787258 94.68015637 -0.00000538 -0.00786720 |
87 0.00017000 -0.00715284 -179.12143808 -0.00000546 -0.00714738 | 87 0.00017000 -0.00715284 -179.12143808 -0.00000546 -0.00714738 |
88 0.00017200 -0.00581344 -272.82554896 -0.00000591 -0.00580753 | 88 0.00017200 -0.00581344 -272.82554896 -0.00000591 -0.00580753 |
89 0.00017400 -0.00439586 355.10351308 -0.00000583 -0.00439003 | 89 0.00017400 -0.00439586 355.10351308 -0.00000583 -0.00439003 |
90 0.00017600 -0.00348190 1657.54592740 -0.00000382 -0.00347808 | 90 0.00017600 -0.00348190 1657.54592740 -0.00000382 -0.00347808 |
91 0.00017800 -0.00349891 2884.74159668 0.00000072 -0.00349964 | 91 0.00017800 -0.00349891 2884.74159668 0.00000072 -0.00349964 |
92 0.00018000 -0.00462675 3023.25287064 0.00000663 -0.00463339 | 92 0.00018000 -0.00462675 3023.25287064 0.00000663 -0.00463339 |
93 0.00018200 -0.00676588 1754.81618622 0.00001141 -0.00677729 | 93 0.00018200 -0.00676588 1754.81618622 0.00001141 -0.00677729 |
94 0.00018400 -0.00947283 -54.45952336 0.00001311 -0.00948594 | 94 0.00018400 -0.00947283 -54.45952336 0.00001311 -0.00948594 |
95 0.00018600 -0.01198297 -944.02511479 0.00001211 -0.01199508 | 95 0.00018600 -0.01198297 -944.02511479 0.00001211 -0.01199508 |
96 0.00018800 -0.01351134 -537.66663608 0.00001063 -0.01352197 | 96 0.00018800 -0.01351134 -537.66663608 0.00001063 -0.01352197 |
97 0.00019000 -0.01359850 619.79872886 0.00001071 -0.01360921 | 97 0.00019000 -0.01359850 619.79872886 0.00001071 -0.01360921 |
98 0.00019200 -0.01230380 1830.14069868 0.00001316 -0.01231696 | 98 0.00019200 -0.01230380 1830.14069868 0.00001316 -0.01231696 |
99 0.00019400 -0.01014874 2571.36327134 0.00001756 -0.01016630 | 99 0.00019400 -0.01014874 2571.36327134 0.00001756 -0.01016630 |
100 0.00019600 -0.00786581 2431.86699351 0.00002257 -0.00788837 | 100 0.00019600 -0.00786581 2431.86699351 0.00002257 -0.00788837 |
101 0.00019800 -0.00618981 1426.36740716 0.00002643 -0.00621624 | 101 0.00019800 -0.00618981 1426.36740716 0.00002643 -0.00621624 |
102 0.00020000 -0.00567906 -123.79373740 0.00002773 -0.00570679 | 102 0.00020000 -0.00567906 -123.79373740 0.00002773 -0.00570679 |