Mercurial > repos > chemteam > gmx_energy
comparison test-data/lig.gro @ 4:5579659312e6 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
| author | chemteam |
|---|---|
| date | Wed, 15 Apr 2020 14:25:30 -0400 |
| parents | |
| children |
comparison
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| 3:b4a47b4ed264 | 4:5579659312e6 |
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| 1 base_GMX.gro created by acpype (v: 2019-11-07T23:16:00CET) on Fri Mar 20 14:38:01 2020 | |
| 2 21 | |
| 3 1 G5E C1 1 6.456 3.250 2.707 | |
| 4 1 G5E C2 2 6.330 3.283 2.656 | |
| 5 1 G5E C3 3 6.321 3.361 2.541 | |
| 6 1 G5E C7 4 6.426 3.498 2.362 | |
| 7 1 G5E C10 5 6.449 3.677 2.236 | |
| 8 1 G5E C12 6 6.570 3.684 2.448 | |
| 9 1 G5E C13 7 6.707 3.692 2.422 | |
| 10 1 G5E C14 8 6.793 3.751 2.516 | |
| 11 1 G5E C15 9 6.742 3.801 2.635 | |
| 12 1 G5E C16 10 6.605 3.793 2.661 | |
| 13 1 G5E C4 11 6.438 3.406 2.478 | |
| 14 1 G5E C5 12 6.564 3.375 2.531 | |
| 15 1 G5E C6 13 6.572 3.297 2.645 | |
| 16 1 G5E N8 14 6.353 3.478 2.256 | |
| 17 1 G5E N9 15 6.368 3.590 2.173 | |
| 18 1 G5E N11 16 6.485 3.623 2.353 | |
| 19 1 G5E C17 17 6.519 3.734 2.568 | |
| 20 1 G5E S18 18 6.498 3.829 2.176 | |
| 21 1 G5E F19 19 6.755 3.642 2.306 | |
| 22 1 G5E O20 20 6.199 3.392 2.489 | |
| 23 1 G5E O21 21 6.465 3.175 2.819 | |
| 24 11.88000 13.08400 12.91800 |