Mercurial > repos > chemteam > biomd_neqgamma

annotate test-data/pull3.xvg @ 0:4f3222cb5cf6 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 21:54:45 +0000
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4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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1 # This file was created Sat Jan 11 11:17:19 2020
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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2 # Created by:
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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3 # :-) GROMACS - gmx mdrun, 2019.1 (-:
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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4 #
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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5 # Executable: /usr/local/bin/gmx
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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6 # Data prefix: /usr/local
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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7 # Working dir: /data/share/staging/6671882/working
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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8 # Command line:
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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9 # gmx mdrun -nt 16 -deffnm outp
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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10 # gmx mdrun is part of G R O M A C S:
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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11 #
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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12 # Gyas ROwers Mature At Cryogenic Speed
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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13 #
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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14 @ title "Pull force"
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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15 @ xaxis label "Time (ps)"
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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16 @ yaxis label "Force (kJ/mol/nm)"
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
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17 @TYPE xy
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92 0.1480 1376.27
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
93 0.1500 1070.22
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
94 0.1520 453.658
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
95 0.1540 -158.612
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
96 0.1560 -587.625
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
97 0.1580 -802.82
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
98 0.1600 -742.418
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
99 0.1620 -329.843
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
100 0.1640 260.255
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
101 0.1660 1563.85
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
102 0.1680 2099.99
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
103 0.1700 2283.79
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
104 0.1720 1921.29
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
105 0.1740 1159.2
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
106 0.1760 121.866
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
107 0.1780 -938.471
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
108 0.1800 -1713.03
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
109 0.1820 -1979.88
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
110 0.1840 -1729.61
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
111 0.1860 -1118.46
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
112 0.1880 -373.46
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
113 0.1900 343.756
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
114 0.1920 888.764
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
115 0.1940 1080.51
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
116 0.1960 841.869
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
117 0.1980 280.294
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
118 0.2000 -318.095