Mercurial > repos > chemteam > ambertools_acpype
view test-data/base_GMX.gro @ 4:f4230f116196 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author | chemteam |
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date | Tue, 07 Apr 2020 08:10:40 -0400 |
parents | 2e202f6c3034 |
children |
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base6_GMX.gro created by acpype (v: 2018-04-24T22:34:57UTC) on Tue Jun 11 14:15:01 2019 22 1 JZ4 C4 1 0.079 0.137 0.220 1 JZ4 C7 2 0.660 0.042 0.244 1 JZ4 C8 3 0.732 0.091 0.136 1 JZ4 C9 4 0.665 0.133 0.022 1 JZ4 C10 5 0.525 0.126 0.016 1 JZ4 C11 6 0.521 0.034 0.238 1 JZ4 C12 7 0.451 0.077 0.124 1 JZ4 C13 8 0.300 0.067 0.120 1 JZ4 C14 9 0.231 0.148 0.230 1 JZ4 OAB 10 0.460 0.167 -0.097 1 JZ4 H 11 0.032 0.193 0.301 1 JZ4 H1 12 0.047 0.033 0.227 1 JZ4 H2 13 0.043 0.178 0.125 1 JZ4 H3 14 0.712 0.009 0.334 1 JZ4 H4 15 0.840 0.097 0.141 1 JZ4 H5 16 0.722 0.171 -0.062 1 JZ4 H6 17 0.466 -0.006 0.324 1 JZ4 H7 18 0.273 -0.039 0.128 1 JZ4 H8 19 0.262 0.100 0.023 1 JZ4 H9 20 0.260 0.253 0.223 1 JZ4 H10 21 0.262 0.113 0.329 1 JZ4 H11 22 0.526 0.196 -0.162 16.16600 5.85200 9.92000