Mercurial > repos > chemteam > biomd_extract_clusters

comparison test-data/NEQGamma_outp1.txt @ 2:e0ecaf2d05fb 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 19:39:27 +0000
parents 078dfd7fb26d
children
comparison
equal deleted inserted replaced
1:078dfd7fb26d 2:e0ecaf2d05fb
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