Mercurial > repos > chemteam > gmx_energy
view test-data/lig.gro @ 7:d2f955aea23a draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit ab7232ec03a3361f808f5a0be0828e0f7fbd376d"
author | chemteam |
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date | Mon, 23 Nov 2020 10:49:24 +0000 |
parents | 5579659312e6 |
children |
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base_GMX.gro created by acpype (v: 2019-11-07T23:16:00CET) on Fri Mar 20 14:38:01 2020 21 1 G5E C1 1 6.456 3.250 2.707 1 G5E C2 2 6.330 3.283 2.656 1 G5E C3 3 6.321 3.361 2.541 1 G5E C7 4 6.426 3.498 2.362 1 G5E C10 5 6.449 3.677 2.236 1 G5E C12 6 6.570 3.684 2.448 1 G5E C13 7 6.707 3.692 2.422 1 G5E C14 8 6.793 3.751 2.516 1 G5E C15 9 6.742 3.801 2.635 1 G5E C16 10 6.605 3.793 2.661 1 G5E C4 11 6.438 3.406 2.478 1 G5E C5 12 6.564 3.375 2.531 1 G5E C6 13 6.572 3.297 2.645 1 G5E N8 14 6.353 3.478 2.256 1 G5E N9 15 6.368 3.590 2.173 1 G5E N11 16 6.485 3.623 2.353 1 G5E C17 17 6.519 3.734 2.568 1 G5E S18 18 6.498 3.829 2.176 1 G5E F19 19 6.755 3.642 2.306 1 G5E O20 20 6.199 3.392 2.489 1 G5E O21 21 6.465 3.175 2.819 11.88000 13.08400 12.91800