Mercurial > repos > chemteam > ambertools_parmchk2
comparison test-data/base_GMX.gro @ 1:a0099ea2ef8b draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
| author | chemteam |
|---|---|
| date | Thu, 13 Jun 2019 06:15:51 -0400 |
| parents | |
| children |
comparison
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| 0:a1a204464657 | 1:a0099ea2ef8b |
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| 1 base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019 | |
| 2 22 | |
| 3 1 JZ4 C4 1 0.079 0.137 0.220 | |
| 4 1 JZ4 C7 2 0.660 0.042 0.244 | |
| 5 1 JZ4 C8 3 0.732 0.091 0.136 | |
| 6 1 JZ4 C9 4 0.665 0.133 0.022 | |
| 7 1 JZ4 C10 5 0.525 0.126 0.016 | |
| 8 1 JZ4 C11 6 0.521 0.034 0.238 | |
| 9 1 JZ4 C12 7 0.451 0.077 0.124 | |
| 10 1 JZ4 C13 8 0.300 0.067 0.120 | |
| 11 1 JZ4 C14 9 0.231 0.148 0.230 | |
| 12 1 JZ4 OAB 10 0.460 0.167 -0.097 | |
| 13 1 JZ4 H 11 0.032 0.193 0.301 | |
| 14 1 JZ4 H1 12 0.047 0.033 0.227 | |
| 15 1 JZ4 H2 13 0.043 0.178 0.125 | |
| 16 1 JZ4 H3 14 0.712 0.009 0.334 | |
| 17 1 JZ4 H4 15 0.840 0.097 0.141 | |
| 18 1 JZ4 H5 16 0.722 0.171 -0.062 | |
| 19 1 JZ4 H6 17 0.466 -0.006 0.324 | |
| 20 1 JZ4 H7 18 0.273 -0.039 0.128 | |
| 21 1 JZ4 H8 19 0.262 0.100 0.023 | |
| 22 1 JZ4 H9 20 0.260 0.253 0.223 | |
| 23 1 JZ4 H10 21 0.262 0.113 0.329 | |
| 24 1 JZ4 H11 22 0.526 0.196 -0.162 | |
| 25 16.16600 5.85200 9.92000 |