Mercurial > repos > chemteam > gromacs_extract_topology
diff test-data/cid1_GMX.gro @ 0:9faa4f4b8b76 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
author | chemteam |
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date | Thu, 27 Jan 2022 18:17:05 +0000 |
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children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cid1_GMX.gro Thu Jan 27 18:17:05 2022 +0000 @@ -0,0 +1,45 @@ +UNL_GMX.gro created by acpype (v: 2021-02-05T22:15:50CET) on Wed Dec 15 14:23:59 2021 + 42 + 1 UNL C1 1 41.372 -2.389 7.399 + 1 UNL C2 2 41.301 -2.314 7.306 + 1 UNL C3 3 41.041 -2.283 7.776 + 1 UNL C4 4 41.308 -2.500 7.454 + 1 UNL C5 5 41.117 -2.462 7.333 + 1 UNL C6 6 41.214 -2.146 7.824 + 1 UNL C7 7 41.171 -2.350 7.272 + 1 UNL C8 8 41.136 -2.247 7.876 + 1 UNL C9 9 41.064 -2.202 7.667 + 1 UNL C10 10 40.992 -2.201 7.537 + 1 UNL C11 11 41.036 -2.061 7.071 + 1 UNL C12 12 41.128 -2.130 6.971 + 1 UNL C13 13 41.092 -2.270 7.171 + 1 UNL C14 14 41.077 -2.120 7.205 + 1 UNL C15 15 41.109 -2.380 6.943 + 1 UNL C16 16 40.975 -2.093 7.314 + 1 UNL N17 17 41.182 -2.538 7.424 + 1 UNL N18 18 41.169 -2.119 7.697 + 1 UNL N19 19 41.036 -2.108 7.442 + 1 UNL N20 20 41.154 -2.267 7.031 + 1 UNL O21 21 40.897 -2.277 7.520 + 1 UNL CL22 22 41.149 -2.318 8.029 + 1 UNL H23 23 41.473 -2.363 7.427 + 1 UNL H24 24 41.348 -2.227 7.261 + 1 UNL H25 25 40.965 -2.359 7.784 + 1 UNL H26 26 41.359 -2.562 7.527 + 1 UNL H27 27 41.016 -2.495 7.310 + 1 UNL H28 28 41.296 -2.090 7.865 + 1 UNL H29 29 41.046 -1.952 7.068 + 1 UNL H30 30 40.931 -2.085 7.048 + 1 UNL H31 31 41.084 -2.140 6.872 + 1 UNL H32 32 41.225 -2.080 6.965 + 1 UNL H33 33 40.992 -2.317 7.160 + 1 UNL H34 34 41.174 -2.078 7.235 + 1 UNL H35 35 41.000 -2.372 6.932 + 1 UNL H36 36 41.159 -2.370 6.847 + 1 UNL H37 37 41.136 -2.474 6.993 + 1 UNL H38 38 40.893 -2.164 7.305 + 1 UNL H39 39 40.938 -1.991 7.304 + 1 UNL H40 40 41.208 -2.049 7.635 + 1 UNL H41 41 41.111 -2.044 7.468 + 1 UNL H42 42 41.256 -2.276 7.041 + 11.59200 12.19000 23.64000