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comparison test-data/pull3.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 11:17:19 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/6671882/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 # Gyas ROwers Mature At Cryogenic Speed
13 #
14 @ title "Pull force"
15 @ xaxis label "Time (ps)"
16 @ yaxis label "Force (kJ/mol/nm)"
17 @TYPE xy
18 0.0000 -9835.61
19 0.0020 -1356.15
20 0.0040 -812.913
21 0.0060 -356.365
22 0.0080 279.129
23 0.0100 695.388
24 0.0120 760.799
25 0.0140 413.1
26 0.0160 -307.339
27 0.0180 -1119.04
28 0.0200 -1694.31
29 0.0220 -1857.34
30 0.0240 -1599.83
31 0.0260 -1103.08
32 0.0280 -590.412
33 0.0300 -216.222
34 0.0320 -59.4561
35 0.0340 -111.021
36 0.0360 -349.112
37 0.0380 -631.665
38 0.0400 -749.358
39 0.0420 -480.318
40 0.0440 251.563
41 0.0460 1193.69
42 0.0480 1913.5
43 0.0500 2185.92
44 0.0520 1987.19
45 0.0540 1406.94
46 0.0560 543.203
47 0.0580 -401.431
48 0.0600 -1124.73
49 0.0620 -1356.63
50 0.0640 -1090.51
51 0.0660 -579.76
52 0.0680 -169.391
53 0.0700 10.7899
54 0.0720 33.8781
55 0.0740 -114.673
56 0.0760 -468.487
57 0.0780 -956.942
58 0.0800 -1266.95
59 0.0820 -1152.33
60 0.0840 -799.059
61 0.0860 -57.2971
62 0.0880 86.3943
63 0.0900 82.0647
64 0.0920 63.9564
65 0.0940 41.5732
66 0.0960 -114.408
67 0.0980 -342.996
68 0.1000 -289.586
69 0.1020 234.269
70 0.1040 1023.25
71 0.1060 1617.73
72 0.1080 1778.66
73 0.1100 1502.41
74 0.1120 939.611
75 0.1140 235.798
76 0.1160 -441.056
77 0.1180 -924.133
78 0.1200 -1084.76
79 0.1220 -887.306
80 0.1240 -645.618
81 0.1260 98.3492
82 0.1280 215.697
83 0.1300 228.514
84 0.1320 68.9249
85 0.1340 -152.533
86 0.1360 -314.056
87 0.1380 -355.276
88 0.1400 -259.327
89 0.1420 62.6616
90 0.1440 610.851
91 0.1460 1166.95
92 0.1480 1376.27
93 0.1500 1070.22
94 0.1520 453.658
95 0.1540 -158.612
96 0.1560 -587.625
97 0.1580 -802.82
98 0.1600 -742.418
99 0.1620 -329.843
100 0.1640 260.255
101 0.1660 1563.85
102 0.1680 2099.99
103 0.1700 2283.79
104 0.1720 1921.29
105 0.1740 1159.2
106 0.1760 121.866
107 0.1780 -938.471
108 0.1800 -1713.03
109 0.1820 -1979.88
110 0.1840 -1729.61
111 0.1860 -1118.46
112 0.1880 -373.46
113 0.1900 343.756
114 0.1920 888.764
115 0.1940 1080.51
116 0.1960 841.869
117 0.1980 280.294
118 0.2000 -318.095