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comparison test-data/NEQGamma_outp2.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 -0.00330406 -133.28849699 -0.00000013 -0.00330393 3 0.00000200 -0.00330406 -133.28849699 -0.00000013 -0.00330393
4 0.00000400 -0.00636445 -2381.86180009 -0.00000265 -0.00636180 4 0.00000400 -0.00636445 -2381.86180009 -0.00000265 -0.00636180
5 0.00000600 -0.00965354 -2484.15267240 -0.00000751 -0.00964603 5 0.00000600 -0.00965354 -2484.15267240 -0.00000751 -0.00964603
6 0.00000800 -0.01252890 -1272.80096612 -0.00001127 -0.01251763 6 0.00000800 -0.01252890 -1272.80096612 -0.00001127 -0.01251763
7 0.00001000 -0.01442164 423.68679663 -0.00001212 -0.01440951 7 0.00001000 -0.01442164 423.68679663 -0.00001212 -0.01440951
8 0.00001200 -0.01503189 831.83995256 -0.00001086 -0.01502103 8 0.00001200 -0.01503189 831.83995256 -0.00001086 -0.01502103
9 0.00001400 -0.01441631 -230.42745195 -0.00001026 -0.01440604 9 0.00001400 -0.01441631 -230.42745195 -0.00001026 -0.01440604
10 0.00001600 -0.01302548 -952.91141368 -0.00001145 -0.01301403 10 0.00001600 -0.01302548 -952.91141368 -0.00001145 -0.01301403
11 0.00001800 -0.01151471 590.17608290 -0.00001181 -0.01150290 11 0.00001800 -0.01151471 590.17608290 -0.00001181 -0.01150290
12 0.00002000 -0.01045748 3845.90958964 -0.00000737 -0.01045010 12 0.00002000 -0.01045748 3845.90958964 -0.00000737 -0.01045010
13 0.00002200 -0.01022110 5899.47589006 0.00000237 -0.01022347 13 0.00002200 -0.01022110 5899.47589006 0.00000237 -0.01022347
14 0.00002400 -0.01098400 4279.46998290 0.00001255 -0.01099655 14 0.00002400 -0.01098400 4279.46998290 0.00001255 -0.01099655
15 0.00002600 -0.01275202 -104.14401258 0.00001673 -0.01276875 15 0.00002600 -0.01275202 -104.14401258 0.00001673 -0.01276875
16 0.00002800 -0.01533740 -3909.86256270 0.00001271 -0.01535011 16 0.00002800 -0.01533740 -3909.86256270 0.00001271 -0.01535011
17 0.00003000 -0.01834052 -4788.99317502 0.00000401 -0.01834454 17 0.00003000 -0.01834052 -4788.99317502 0.00000401 -0.01834454
18 0.00003200 -0.02122997 -3301.01366740 -0.00000408 -0.02122589 18 0.00003200 -0.02122997 -3301.01366740 -0.00000408 -0.02122589
19 0.00003400 -0.02350381 -1403.16159163 -0.00000878 -0.02349503 19 0.00003400 -0.02350381 -1403.16159163 -0.00000878 -0.02349503
20 0.00003600 -0.02483672 -78.25817913 -0.00001026 -0.02482646 20 0.00003600 -0.02483672 -78.25817913 -0.00001026 -0.02482646
21 0.00003800 -0.02517675 1135.56715521 -0.00000921 -0.02516755 21 0.00003800 -0.02517675 1135.56715521 -0.00000921 -0.02516755
22 0.00004000 -0.02469464 2766.59296252 -0.00000530 -0.02468934 22 0.00004000 -0.02469464 2766.59296252 -0.00000530 -0.02468934
23 0.00004200 -0.02365645 3620.20835160 0.00000108 -0.02365753 23 0.00004200 -0.02365645 3620.20835160 0.00000108 -0.02365753
24 0.00004400 -0.02230644 1864.88983572 0.00000657 -0.02231301 24 0.00004400 -0.02230644 1864.88983572 0.00000657 -0.02231301
25 0.00004600 -0.02092224 -2090.84722338 0.00000634 -0.02092858 25 0.00004600 -0.02092224 -2090.84722338 0.00000634 -0.02092858
26 0.00004800 -0.01977588 -4421.29824187 -0.00000017 -0.01977571 26 0.00004800 -0.01977588 -4421.29824187 -0.00000017 -0.01977571
27 0.00005000 -0.01901760 -3386.87284209 -0.00000798 -0.01900962 27 0.00005000 -0.01901760 -3386.87284209 -0.00000798 -0.01900962
28 0.00005200 -0.01861994 -469.37379811 -0.00001183 -0.01860811 28 0.00005200 -0.01861994 -469.37379811 -0.00001183 -0.01860811
29 0.00005400 -0.01835163 1268.58791117 -0.00001103 -0.01834059 29 0.00005400 -0.01835163 1268.58791117 -0.00001103 -0.01834059
30 0.00005600 -0.01796265 476.93398323 -0.00000929 -0.01795336 30 0.00005600 -0.01796265 476.93398323 -0.00000929 -0.01795336
31 0.00005800 -0.01738252 -1061.30425422 -0.00000987 -0.01737265 31 0.00005800 -0.01738252 -1061.30425422 -0.00000987 -0.01737265
32 0.00006000 -0.01676130 -834.98588086 -0.00001177 -0.01674953 32 0.00006000 -0.01676130 -834.98588086 -0.00001177 -0.01674953
33 0.00006200 -0.01633255 862.10811813 -0.00001174 -0.01632081 33 0.00006200 -0.01633255 862.10811813 -0.00001174 -0.01632081
34 0.00006400 -0.01629663 1554.68011169 -0.00000933 -0.01628730 34 0.00006400 -0.01629663 1554.68011169 -0.00000933 -0.01628730
35 0.00006600 -0.01682112 319.07926355 -0.00000745 -0.01681367 35 0.00006600 -0.01682112 319.07926355 -0.00000745 -0.01681367
36 0.00006800 -0.01803550 -1148.25167151 -0.00000828 -0.01802722 36 0.00006800 -0.01803550 -1148.25167151 -0.00000828 -0.01802722
37 0.00007000 -0.01990021 -1258.58854242 -0.00001069 -0.01988953 37 0.00007000 -0.01990021 -1258.58854242 -0.00001069 -0.01988953
38 0.00007200 -0.02209227 -304.96491060 -0.00001225 -0.02208002 38 0.00007200 -0.02209227 -304.96491060 -0.00001225 -0.02208002
39 0.00007400 -0.02412258 411.89892915 -0.00001214 -0.02411044 39 0.00007400 -0.02412258 411.89892915 -0.00001214 -0.02411044
40 0.00007600 -0.02554865 39.57427761 -0.00001169 -0.02553696 40 0.00007600 -0.02554865 39.57427761 -0.00001169 -0.02553696
41 0.00007800 -0.02611824 -461.77296900 -0.00001212 -0.02610613 41 0.00007800 -0.02611824 -461.77296900 -0.00001212 -0.02610613
42 0.00008000 -0.02580973 820.66748274 -0.00001176 -0.02579797 42 0.00008000 -0.02580973 820.66748274 -0.00001176 -0.02579797
43 0.00008200 -0.02480289 3370.67563342 -0.00000756 -0.02479533 43 0.00008200 -0.02480289 3370.67563342 -0.00000756 -0.02479533
44 0.00008400 -0.02346738 4763.50495633 0.00000057 -0.02346795 44 0.00008400 -0.02346738 4763.50495633 0.00000057 -0.02346795
45 0.00008600 -0.02222273 2462.32253430 0.00000780 -0.02223053 45 0.00008600 -0.02222273 2462.32253430 0.00000780 -0.02223053
46 0.00008800 -0.02150421 342.86704241 0.00001060 -0.02151481 46 0.00008800 -0.02150421 342.86704241 0.00001060 -0.02151481
47 0.00009000 -0.02163462 -1586.69979832 0.00000936 -0.02164398 47 0.00009000 -0.02163462 -1586.69979832 0.00000936 -0.02164398
48 0.00009200 -0.02259376 -2725.86237646 0.00000504 -0.02259881 48 0.00009200 -0.02259376 -2725.86237646 0.00000504 -0.02259881
49 0.00009400 -0.02410201 -2752.77459999 -0.00000043 -0.02410158 49 0.00009400 -0.02410201 -2752.77459999 -0.00000043 -0.02410158
50 0.00009600 -0.02583460 -1884.11043862 -0.00000507 -0.02582953 50 0.00009600 -0.02583460 -1884.11043862 -0.00000507 -0.02582953
51 0.00009800 -0.02750085 -851.86132583 -0.00000781 -0.02749304 51 0.00009800 -0.02750085 -851.86132583 -0.00000781 -0.02749304
52 0.00010000 -0.02870505 -233.73240573 -0.00000889 -0.02869616 52 0.00010000 -0.02870505 -233.73240573 -0.00000889 -0.02869616
53 0.00010200 -0.02898468 -145.07126219 -0.00000927 -0.02897541 53 0.00010200 -0.02898468 -145.07126219 -0.00000927 -0.02897541
54 0.00010400 -0.02805692 -362.01585846 -0.00000978 -0.02804714 54 0.00010400 -0.02805692 -362.01585846 -0.00000978 -0.02804714
55 0.00010600 -0.02599487 -429.21542217 -0.00001057 -0.02598430 55 0.00010600 -0.02599487 -429.21542217 -0.00001057 -0.02598430
56 0.00010800 -0.02318061 -253.15913551 -0.00001125 -0.02316936 56 0.00010800 -0.02318061 -253.15913551 -0.00001125 -0.02316936
57 0.00011000 -0.02011980 22.70007201 -0.00001148 -0.02010832 57 0.00011000 -0.02011980 22.70007201 -0.00001148 -0.02010832
58 0.00011200 -0.01731324 372.80924371 -0.00001109 -0.01730216 58 0.00011200 -0.01731324 372.80924371 -0.00001109 -0.01730216
59 0.00011400 -0.01517354 923.77711421 -0.00000979 -0.01516375 59 0.00011400 -0.01517354 923.77711421 -0.00000979 -0.01516375
60 0.00011600 -0.01393412 1691.49330817 -0.00000718 -0.01392695 60 0.00011600 -0.01393412 1691.49330817 -0.00000718 -0.01392695
61 0.00011800 -0.01359860 2412.35712776 -0.00000307 -0.01359553 61 0.00011800 -0.01359860 2412.35712776 -0.00000307 -0.01359553
62 0.00012000 -0.01397801 2545.73678188 0.00000189 -0.01397989 62 0.00012000 -0.01397801 2545.73678188 0.00000189 -0.01397989
63 0.00012200 -0.01476766 1674.16429547 0.00000611 -0.01477377 63 0.00012200 -0.01476766 1674.16429547 0.00000611 -0.01477377
64 0.00012400 -0.01567924 777.13140500 0.00000856 -0.01568779 64 0.00012400 -0.01567924 777.13140500 0.00000856 -0.01568779
65 0.00012600 -0.01639225 -1436.21101812 0.00000790 -0.01640015 65 0.00012600 -0.01639225 -1436.21101812 0.00000790 -0.01640015
66 0.00012800 -0.01675034 -1201.74753470 0.00000526 -0.01675560 66 0.00012800 -0.01675034 -1201.74753470 0.00000526 -0.01675560
67 0.00013000 -0.01683481 -753.35866591 0.00000331 -0.01683811 67 0.00013000 -0.01683481 -753.35866591 0.00000331 -0.01683811
68 0.00013200 -0.01677711 -99.92236918 0.00000245 -0.01677956 68 0.00013200 -0.01677711 -99.92236918 0.00000245 -0.01677956
69 0.00013400 -0.01680665 289.56830372 0.00000264 -0.01680929 69 0.00013400 -0.01680665 289.56830372 0.00000264 -0.01680929
70 0.00013600 -0.01717171 66.17677573 0.00000300 -0.01717471 70 0.00013600 -0.01717171 66.17677573 0.00000300 -0.01717471
71 0.00013800 -0.01805922 -817.13946083 0.00000225 -0.01806146 71 0.00013800 -0.01805922 -817.13946083 0.00000225 -0.01806146
72 0.00014000 -0.01950682 -1857.22940676 -0.00000043 -0.01950640 72 0.00014000 -0.01950682 -1857.22940676 -0.00000043 -0.01950640
73 0.00014200 -0.02128489 -2445.03687958 -0.00000473 -0.02128016 73 0.00014200 -0.02128489 -2445.03687958 -0.00000473 -0.02128016
74 0.00014400 -0.02288252 -2020.12571316 -0.00000920 -0.02287333 74 0.00014400 -0.02288252 -2020.12571316 -0.00000920 -0.02287333
75 0.00014600 -0.02372178 -694.65979328 -0.00001191 -0.02370987 75 0.00014600 -0.02372178 -694.65979328 -0.00001191 -0.02370987
76 0.00014800 -0.02349327 399.45884033 -0.00001221 -0.02348107 76 0.00014800 -0.02349327 399.45884033 -0.00001221 -0.02348107
77 0.00015000 -0.02231618 261.60803247 -0.00001154 -0.02230464 77 0.00015000 -0.02231618 261.60803247 -0.00001154 -0.02230464
78 0.00015200 -0.02058259 -411.84112715 -0.00001169 -0.02057090 78 0.00015200 -0.02058259 -411.84112715 -0.00001169 -0.02057090
79 0.00015400 -0.01869749 -211.80655002 -0.00001232 -0.01868517 79 0.00015400 -0.01869749 -211.80655002 -0.00001232 -0.01868517
80 0.00015600 -0.01700933 1048.42865059 -0.00001148 -0.01699785 80 0.00015600 -0.01700933 1048.42865059 -0.00001148 -0.01699785
81 0.00015800 -0.01583020 2228.83367262 -0.00000820 -0.01582200 81 0.00015800 -0.01583020 2228.83367262 -0.00000820 -0.01582200
82 0.00016000 -0.01534495 2103.57181338 -0.00000387 -0.01534108 82 0.00016000 -0.01534495 2103.57181338 -0.00000387 -0.01534108
83 0.00016200 -0.01544411 519.62486357 -0.00000125 -0.01544286 83 0.00016200 -0.01544411 519.62486357 -0.00000125 -0.01544286
84 0.00016400 -0.01569072 -1028.87788255 -0.00000176 -0.01568896 84 0.00016400 -0.01569072 -1028.87788255 -0.00000176 -0.01568896
85 0.00016600 -0.01528460 -2540.67939713 -0.00000533 -0.01527927 85 0.00016600 -0.01528460 -2540.67939713 -0.00000533 -0.01527927
86 0.00016800 -0.01372341 -1586.40765558 -0.00000945 -0.01371395 86 0.00016800 -0.01372341 -1586.40765558 -0.00000945 -0.01371395
87 0.00017000 -0.01111279 -608.74088555 -0.00001165 -0.01110114 87 0.00017000 -0.01111279 -608.74088555 -0.00001165 -0.01110114
88 0.00017200 -0.00787247 -98.48751533 -0.00001236 -0.00786012 88 0.00017200 -0.00787247 -98.48751533 -0.00001236 -0.00786012
89 0.00017400 -0.00473024 132.55950431 -0.00001232 -0.00471792 89 0.00017400 -0.00473024 132.55950431 -0.00001232 -0.00471792
90 0.00017600 -0.00244342 621.24243204 -0.00001157 -0.00243186 90 0.00017600 -0.00244342 621.24243204 -0.00001157 -0.00243186
91 0.00017800 -0.00158672 1466.14801470 -0.00000948 -0.00157723 91 0.00017800 -0.00158672 1466.14801470 -0.00000948 -0.00157723
92 0.00018000 -0.00237524 2072.72739658 -0.00000594 -0.00236930 92 0.00018000 -0.00237524 2072.72739658 -0.00000594 -0.00236930
93 0.00018200 -0.00458287 1660.92937662 -0.00000221 -0.00458066 93 0.00018200 -0.00458287 1660.92937662 -0.00000221 -0.00458066
94 0.00018400 -0.00756423 478.60229674 -0.00000007 -0.00756416 94 0.00018400 -0.00756423 478.60229674 -0.00000007 -0.00756416
95 0.00018600 -0.01037347 -357.28218104 0.00000005 -0.01037352 95 0.00018600 -0.01037347 -357.28218104 0.00000005 -0.01037352
96 0.00018800 -0.01208003 -317.58912475 -0.00000062 -0.01207941 96 0.00018800 -0.01208003 -317.58912475 -0.00000062 -0.01207941
97 0.00019000 -0.01212748 261.97719041 -0.00000068 -0.01212680 97 0.00019000 -0.01212748 261.97719041 -0.00000068 -0.01212680
98 0.00019200 -0.01054721 850.01206613 0.00000043 -0.01054764 98 0.00019200 -0.01054721 850.01206613 0.00000043 -0.01054764
99 0.00019400 -0.00795757 1243.59320758 0.00000253 -0.00796010 99 0.00019400 -0.00795757 1243.59320758 0.00000253 -0.00796010
100 0.00019600 -0.00530655 1400.77162096 0.00000517 -0.00531172 100 0.00019600 -0.00530655 1400.77162096 0.00000517 -0.00531172
101 0.00019800 -0.00351460 1206.09019462 0.00000778 -0.00352238 101 0.00019800 -0.00351460 1206.09019462 0.00000778 -0.00352238
102 0.00020000 -0.00315052 434.54629645 0.00000942 -0.00315994 102 0.00020000 -0.00315052 434.54629645 0.00000942 -0.00315994