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comparison test-data/pull2.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 15:14:02 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/6673627/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 # GROup of MAchos and Cynical Suckers
13 #
14 @ title "Pull force"
15 @ xaxis label "Time (ps)"
16 @ yaxis label "Force (kJ/mol/nm)"
17 @TYPE xy
18 0.0000 -5098.38
19 0.0020 -63.1292
20 0.0040 -58.0201
21 0.0060 -567.151
22 0.0080 -915.192
23 0.0100 -1147.66
24 0.0120 -1194.57
25 0.0140 -1025.71
26 0.0160 -619.358
27 0.0180 -30.7206
28 0.0200 628.788
29 0.0220 1186.76
30 0.0240 1499.87
31 0.0260 1501.01
32 0.0280 1225.59
33 0.0300 728.864
34 0.0320 73.4782
35 0.0340 -609.651
36 0.0360 -1241.19
37 0.0380 -1714.09
38 0.0400 -1926.53
39 0.0420 -1825.85
40 0.0440 -1343.11
41 0.0460 -875.662
42 0.0480 -137.674
43 0.0500 424.689
44 0.0520 813.554
45 0.0540 1028.83
46 0.0560 1080.86
47 0.0580 1012.46
48 0.0600 876.583
49 0.0620 713.725
50 0.0640 570.333
51 0.0660 475.042
52 0.0680 392.949
53 0.0700 224.142
54 0.0720 -50.0798
55 0.0740 -394.081
56 0.0760 -697.375
57 0.0780 -847.788
58 0.0800 -757.177
59 0.0820 -440.838
60 0.0840 160.155
61 0.0860 304.292
62 0.0880 804.365
63 0.0900 951.843
64 0.0920 801.215
65 0.0940 418.322
66 0.0960 -64.6304
67 0.0980 -449.703
68 0.1000 -559.593
69 0.1020 -338.869
70 0.1040 98.9362
71 0.1060 546.434
72 0.1080 882.254
73 0.1100 1007.2
74 0.1120 882.558
75 0.1140 546.07
76 0.1160 148.665
77 0.1180 -57.5016
78 0.1200 49.9737
79 0.1220 409.28
80 0.1240 1040.8
81 0.1260 684.824
82 0.1280 692.54
83 0.1300 134.317
84 0.1320 -629.767
85 0.1340 -1376.01
86 0.1360 -1941.02
87 0.1380 -2059.37
88 0.1400 -1616.22
89 0.1420 -670.138
90 0.1440 475.235
91 0.1460 1491.31
92 0.1480 2085.01
93 0.1500 2105.1
94 0.1520 1531.93
95 0.1540 553.708
96 0.1560 -497.426
97 0.1580 -1283.86
98 0.1600 -1568.59
99 0.1620 -1327.71
100 0.1640 -455.275
101 0.1660 -393.621
102 0.1680 265.539
103 0.1700 336.479
104 0.1720 66.7614
105 0.1740 -435.565
106 0.1760 -1029.08
107 0.1780 -1534.97
108 0.1800 -1795.16
109 0.1820 -1760.74
110 0.1840 -1399.95
111 0.1860 -849.902
112 0.1880 -285.645
113 0.1900 176.529
114 0.1920 484.836
115 0.1940 615.295
116 0.1960 570.901
117 0.1980 319.342
118 0.2000 -63.7999