Mercurial > repos > chemteam > biomd_neqgamma

annotate test-data/pull2.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 15:14:02 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/6673627/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 # GROup of MAchos and Cynical Suckers
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)"
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17 @TYPE xy
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92 0.1480 2085.01
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
93 0.1500 2105.1
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
94 0.1520 1531.93
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
95 0.1540 553.708
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
96 0.1560 -497.426
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
97 0.1580 -1283.86
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
98 0.1600 -1568.59
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
99 0.1620 -1327.71
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
100 0.1640 -455.275
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
101 0.1660 -393.621
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
102 0.1680 265.539
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
103 0.1700 336.479
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
104 0.1720 66.7614
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
105 0.1740 -435.565
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
106 0.1760 -1029.08
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
107 0.1780 -1534.97
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
108 0.1800 -1795.16
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
109 0.1820 -1760.74
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
110 0.1840 -1399.95
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
111 0.1860 -849.902
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
112 0.1880 -285.645
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
113 0.1900 176.529
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
114 0.1920 484.836
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
115 0.1940 615.295
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
116 0.1960 570.901
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
117 0.1980 319.342
4f3222cb5cf6 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 79589d149a8ff2791d4f71d28b155011672db827"
chemteam
parents:
diff changeset
118 0.2000 -63.7999