Mercurial > repos > chemteam > gromacs_modify_topology

diff test-data/cid1_GMX.gro @ 0:5521a057ed6a draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
author chemteam
date Thu, 27 Jan 2022 18:16:37 +0000
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cid1_GMX.gro	Thu Jan 27 18:16:37 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