Mercurial > repos > chemteam > biomd_rmsd_clustering
diff test-data/pull3.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/pull3.xvg Fri Sep 11 21:55:34 2020 +0000 @@ -0,0 +1,118 @@ +# This file was created Sat Jan 11 11:17:19 2020 +# Created by: +# :-) GROMACS - gmx mdrun, 2019.1 (-: +# +# Executable: /usr/local/bin/gmx +# Data prefix: /usr/local +# Working dir: /data/share/staging/6671882/working +# Command line: +# gmx mdrun -nt 16 -deffnm outp +# gmx mdrun is part of G R O M A C S: +# +# Gyas ROwers Mature At Cryogenic Speed +# +@ title "Pull force" +@ xaxis label "Time (ps)" +@ yaxis label "Force (kJ/mol/nm)" +@TYPE xy +0.0000 -9835.61 +0.0020 -1356.15 +0.0040 -812.913 +0.0060 -356.365 +0.0080 279.129 +0.0100 695.388 +0.0120 760.799 +0.0140 413.1 +0.0160 -307.339 +0.0180 -1119.04 +0.0200 -1694.31 +0.0220 -1857.34 +0.0240 -1599.83 +0.0260 -1103.08 +0.0280 -590.412 +0.0300 -216.222 +0.0320 -59.4561 +0.0340 -111.021 +0.0360 -349.112 +0.0380 -631.665 +0.0400 -749.358 +0.0420 -480.318 +0.0440 251.563 +0.0460 1193.69 +0.0480 1913.5 +0.0500 2185.92 +0.0520 1987.19 +0.0540 1406.94 +0.0560 543.203 +0.0580 -401.431 +0.0600 -1124.73 +0.0620 -1356.63 +0.0640 -1090.51 +0.0660 -579.76 +0.0680 -169.391 +0.0700 10.7899 +0.0720 33.8781 +0.0740 -114.673 +0.0760 -468.487 +0.0780 -956.942 +0.0800 -1266.95 +0.0820 -1152.33 +0.0840 -799.059 +0.0860 -57.2971 +0.0880 86.3943 +0.0900 82.0647 +0.0920 63.9564 +0.0940 41.5732 +0.0960 -114.408 +0.0980 -342.996 +0.1000 -289.586 +0.1020 234.269 +0.1040 1023.25 +0.1060 1617.73 +0.1080 1778.66 +0.1100 1502.41 +0.1120 939.611 +0.1140 235.798 +0.1160 -441.056 +0.1180 -924.133 +0.1200 -1084.76 +0.1220 -887.306 +0.1240 -645.618 +0.1260 98.3492 +0.1280 215.697 +0.1300 228.514 +0.1320 68.9249 +0.1340 -152.533 +0.1360 -314.056 +0.1380 -355.276 +0.1400 -259.327 +0.1420 62.6616 +0.1440 610.851 +0.1460 1166.95 +0.1480 1376.27 +0.1500 1070.22 +0.1520 453.658 +0.1540 -158.612 +0.1560 -587.625 +0.1580 -802.82 +0.1600 -742.418 +0.1620 -329.843 +0.1640 260.255 +0.1660 1563.85 +0.1680 2099.99 +0.1700 2283.79 +0.1720 1921.29 +0.1740 1159.2 +0.1760 121.866 +0.1780 -938.471 +0.1800 -1713.03 +0.1820 -1979.88 +0.1840 -1729.61 +0.1860 -1118.46 +0.1880 -373.46 +0.1900 343.756 +0.1920 888.764 +0.1940 1080.51 +0.1960 841.869 +0.1980 280.294 +0.2000 -318.095