Mercurial > repos > chemteam > gmx_check

comparison test-data/lig.gro @ 0:26467f738ed4 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:48:09 +0000
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-1:000000000000 0:26467f738ed4
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