Mercurial > repos > chemteam > gmx_restraints

annotate test-data/outp.tabular @ 14:25b8272872c8 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
author chemteam
date Tue, 22 Mar 2022 17:37:04 +0000
parents ca6a4740114e
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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14
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
1 0.000000 615.943726 310.248291 -565.607910
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
2 0.100000 546.932983 285.720825 -652.096558
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
3 0.200000 455.540436 312.001129 -764.079712
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
4 0.300000 399.011078 258.551208 -869.548645
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
5 0.400000 375.411926 253.486740 -941.101868
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
6 0.500000 341.939514 286.381439 -942.665039
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
7 0.600000 311.339386 262.261047 -1042.604736
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
8 0.700000 267.376160 245.967499 -1110.028687
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
9 0.800000 281.326874 223.785217 -1115.218750
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
10 0.900000 272.021881 237.265472 -1073.441406
25b8272872c8 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 5536c9fbb2f680a5f296db81362099e5a68e0587"
chemteam
parents: 6
diff changeset
11 1.000000 304.201172 216.940704 -1089.731323