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comparison test-data/pull1.xvg @ 2:6f2029791c94 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author chemteam
date Fri, 11 Sep 2020 21:55:57 +0000
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1:d9f8cc3258f9 2:6f2029791c94
1 # This file was created Sat Jan 11 15:16:55 2020
2 # Created by:
3 # :-) GROMACS - gmx mdrun, 2019.1 (-:
4 #
5 # Executable: /usr/local/bin/gmx
6 # Data prefix: /usr/local
7 # Working dir: /data/share/staging/6673623/working
8 # Command line:
9 # gmx mdrun -nt 16 -deffnm outp
10 # gmx mdrun is part of G R O M A C S:
11 #
12 # God Rules Over Mankind, Animals, Cosmos and Such
13 #
14 @ title "Pull force"
15 @ xaxis label "Time (ps)"
16 @ yaxis label "Force (kJ/mol/nm)"
17 @TYPE xy
18 0.0000 6024.09
19 0.0020 -1440.45
20 0.0040 -2511.27
21 0.0060 -2897.63
22 0.0080 -2775.86
23 0.0100 -1984.12
24 0.0120 -692.582
25 0.0140 749.852
26 0.0160 1926.04
27 0.0180 2521.88
28 0.0200 2405.94
29 0.0220 1618.47
30 0.0240 312.892
31 0.0260 -1146.03
32 0.0280 -2331.23
33 0.0300 -2868.38
34 0.0320 -2634.84
35 0.0340 -1742.36
36 0.0360 -463.328
37 0.0380 764.038
38 0.0400 1581.21
39 0.0420 1724.85
40 0.0440 1203.93
41 0.0460 119.215
42 0.0480 -933.681
43 0.0500 -1649.19
44 0.0520 -1728.6
45 0.0540 -1128.9
46 0.0560 -43.2839
47 0.0580 1061.76
48 0.0600 1706.84
49 0.0620 1632.03
50 0.0640 886.953
51 0.0660 -265.667
52 0.0680 -1413.95
53 0.0700 -2156.87
54 0.0720 -2271.91
55 0.0740 -1707.92
56 0.0760 -561.06
57 0.0780 847.304
58 0.0800 1993.62
59 0.0820 2439.33
60 0.0840 2183.08
61 0.0860 1162.58
62 0.0880 245.372
63 0.0900 -674.664
64 0.0920 -1389.64
65 0.0940 -1732.39
66 0.0960 -1659.95
67 0.0980 -1215.14
68 0.1000 -560.687
69 0.1020 56.7457
70 0.1040 541.266
71 0.1060 941.849
72 0.1080 1290.27
73 0.1100 1550.28
74 0.1120 1620.82
75 0.1140 1483.18
76 0.1160 1200.91
77 0.1180 835.327
78 0.1200 414.748
79 0.1220 -21.986
80 0.1240 -268.239
81 0.1260 -610.519
82 0.1280 -419.701
83 0.1300 -193.452
84 0.1320 11.4089
85 0.1340 13.1112
86 0.1360 -276.636
87 0.1380 -829.048
88 0.1400 -1451.56
89 0.1420 -1907.91
90 0.1440 -1960.87
91 0.1460 -1495.45
92 0.1480 -590.751
93 0.1500 498.442
94 0.1520 1444.86
95 0.1540 2030.3
96 0.1560 2092.26
97 0.1580 1656.44
98 0.1600 859.3
99 0.1620 14.6479
100 0.1640 -438.284
101 0.1660 -573.584
102 0.1680 32.1338
103 0.1700 805.322
104 0.1720 1470.23
105 0.1740 1733.74
106 0.1760 1558.83
107 0.1780 971.192
108 0.1800 103.252
109 0.1820 -825.594
110 0.1840 -1427.63
111 0.1860 -1342.79
112 0.1880 -578.404
113 0.1900 513.202
114 0.1920 1414.83
115 0.1940 1795.16
116 0.1960 1584.51
117 0.1980 877.231
118 0.2000 -111.269