Mercurial > repos > chemteam > biomd_extract_clusters
diff test-data/pull2.xvg @ 1:078dfd7fb26d 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 21:55:13 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pull2.xvg Fri Sep 11 21:55:13 2020 +0000 @@ -0,0 +1,118 @@ +# This file was created Sat Jan 11 15:14:02 2020 +# Created by: +# :-) GROMACS - gmx mdrun, 2019.1 (-: +# +# Executable: /usr/local/bin/gmx +# Data prefix: /usr/local +# Working dir: /data/share/staging/6673627/working +# Command line: +# gmx mdrun -nt 16 -deffnm outp +# gmx mdrun is part of G R O M A C S: +# +# GROup of MAchos and Cynical Suckers +# +@ title "Pull force" +@ xaxis label "Time (ps)" +@ yaxis label "Force (kJ/mol/nm)" +@TYPE xy +0.0000 -5098.38 +0.0020 -63.1292 +0.0040 -58.0201 +0.0060 -567.151 +0.0080 -915.192 +0.0100 -1147.66 +0.0120 -1194.57 +0.0140 -1025.71 +0.0160 -619.358 +0.0180 -30.7206 +0.0200 628.788 +0.0220 1186.76 +0.0240 1499.87 +0.0260 1501.01 +0.0280 1225.59 +0.0300 728.864 +0.0320 73.4782 +0.0340 -609.651 +0.0360 -1241.19 +0.0380 -1714.09 +0.0400 -1926.53 +0.0420 -1825.85 +0.0440 -1343.11 +0.0460 -875.662 +0.0480 -137.674 +0.0500 424.689 +0.0520 813.554 +0.0540 1028.83 +0.0560 1080.86 +0.0580 1012.46 +0.0600 876.583 +0.0620 713.725 +0.0640 570.333 +0.0660 475.042 +0.0680 392.949 +0.0700 224.142 +0.0720 -50.0798 +0.0740 -394.081 +0.0760 -697.375 +0.0780 -847.788 +0.0800 -757.177 +0.0820 -440.838 +0.0840 160.155 +0.0860 304.292 +0.0880 804.365 +0.0900 951.843 +0.0920 801.215 +0.0940 418.322 +0.0960 -64.6304 +0.0980 -449.703 +0.1000 -559.593 +0.1020 -338.869 +0.1040 98.9362 +0.1060 546.434 +0.1080 882.254 +0.1100 1007.2 +0.1120 882.558 +0.1140 546.07 +0.1160 148.665 +0.1180 -57.5016 +0.1200 49.9737 +0.1220 409.28 +0.1240 1040.8 +0.1260 684.824 +0.1280 692.54 +0.1300 134.317 +0.1320 -629.767 +0.1340 -1376.01 +0.1360 -1941.02 +0.1380 -2059.37 +0.1400 -1616.22 +0.1420 -670.138 +0.1440 475.235 +0.1460 1491.31 +0.1480 2085.01 +0.1500 2105.1 +0.1520 1531.93 +0.1540 553.708 +0.1560 -497.426 +0.1580 -1283.86 +0.1600 -1568.59 +0.1620 -1327.71 +0.1640 -455.275 +0.1660 -393.621 +0.1680 265.539 +0.1700 336.479 +0.1720 66.7614 +0.1740 -435.565 +0.1760 -1029.08 +0.1780 -1534.97 +0.1800 -1795.16 +0.1820 -1760.74 +0.1840 -1399.95 +0.1860 -849.902 +0.1880 -285.645 +0.1900 176.529 +0.1920 484.836 +0.1940 615.295 +0.1960 570.901 +0.1980 319.342 +0.2000 -63.7999