Mercurial > repos > chemteam > fastpca

diff 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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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pull3.xvg	Fri Sep 11 21:55:57 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
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+0.0200	-1694.31
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+0.0240	-1599.83
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+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
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+0.0780	-956.942
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+0.0900	82.0647
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+0.1000	-289.586
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+0.1040	1023.25
+0.1060	1617.73
+0.1080	1778.66
+0.1100	1502.41
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+0.1500	1070.22
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+0.1940	1080.51
+0.1960	841.869
+0.1980	280.294
+0.2000	-318.095