Mercurial > repos > chemteam > biomd_rmsd_clustering
diff test-data/pull1.xvg @ 1:b001ebc8bf58 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
author | chemteam |
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date | Fri, 11 Sep 2020 21:55:34 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pull1.xvg Fri Sep 11 21:55:34 2020 +0000 @@ -0,0 +1,118 @@ +# This file was created Sat Jan 11 15:16:55 2020 +# Created by: +# :-) GROMACS - gmx mdrun, 2019.1 (-: +# +# Executable: /usr/local/bin/gmx +# Data prefix: /usr/local +# Working dir: /data/share/staging/6673623/working +# Command line: +# gmx mdrun -nt 16 -deffnm outp +# gmx mdrun is part of G R O M A C S: +# +# God Rules Over Mankind, Animals, Cosmos and Such +# +@ title "Pull force" +@ xaxis label "Time (ps)" +@ yaxis label "Force (kJ/mol/nm)" +@TYPE xy +0.0000 6024.09 +0.0020 -1440.45 +0.0040 -2511.27 +0.0060 -2897.63 +0.0080 -2775.86 +0.0100 -1984.12 +0.0120 -692.582 +0.0140 749.852 +0.0160 1926.04 +0.0180 2521.88 +0.0200 2405.94 +0.0220 1618.47 +0.0240 312.892 +0.0260 -1146.03 +0.0280 -2331.23 +0.0300 -2868.38 +0.0320 -2634.84 +0.0340 -1742.36 +0.0360 -463.328 +0.0380 764.038 +0.0400 1581.21 +0.0420 1724.85 +0.0440 1203.93 +0.0460 119.215 +0.0480 -933.681 +0.0500 -1649.19 +0.0520 -1728.6 +0.0540 -1128.9 +0.0560 -43.2839 +0.0580 1061.76 +0.0600 1706.84 +0.0620 1632.03 +0.0640 886.953 +0.0660 -265.667 +0.0680 -1413.95 +0.0700 -2156.87 +0.0720 -2271.91 +0.0740 -1707.92 +0.0760 -561.06 +0.0780 847.304 +0.0800 1993.62 +0.0820 2439.33 +0.0840 2183.08 +0.0860 1162.58 +0.0880 245.372 +0.0900 -674.664 +0.0920 -1389.64 +0.0940 -1732.39 +0.0960 -1659.95 +0.0980 -1215.14 +0.1000 -560.687 +0.1020 56.7457 +0.1040 541.266 +0.1060 941.849 +0.1080 1290.27 +0.1100 1550.28 +0.1120 1620.82 +0.1140 1483.18 +0.1160 1200.91 +0.1180 835.327 +0.1200 414.748 +0.1220 -21.986 +0.1240 -268.239 +0.1260 -610.519 +0.1280 -419.701 +0.1300 -193.452 +0.1320 11.4089 +0.1340 13.1112 +0.1360 -276.636 +0.1380 -829.048 +0.1400 -1451.56 +0.1420 -1907.91 +0.1440 -1960.87 +0.1460 -1495.45 +0.1480 -590.751 +0.1500 498.442 +0.1520 1444.86 +0.1540 2030.3 +0.1560 2092.26 +0.1580 1656.44 +0.1600 859.3 +0.1620 14.6479 +0.1640 -438.284 +0.1660 -573.584 +0.1680 32.1338 +0.1700 805.322 +0.1720 1470.23 +0.1740 1733.74 +0.1760 1558.83 +0.1780 971.192 +0.1800 103.252 +0.1820 -825.594 +0.1840 -1427.63 +0.1860 -1342.79 +0.1880 -578.404 +0.1900 513.202 +0.1920 1414.83 +0.1940 1795.16 +0.1960 1584.51 +0.1980 877.231 +0.2000 -111.269