Mercurial > repos > chemteam > gmx_energy

diff test-data/lig.gro @ 4:5579659312e6 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 71a3084d6e402b31563b1662bb629d5a959ce7b7"
author chemteam
date Wed, 15 Apr 2020 14:25:30 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/lig.gro	Wed Apr 15 14:25:30 2020 -0400
@@ -0,0 +1,24 @@
+base_GMX.gro created by acpype (v: 2019-11-07T23:16:00CET) on Fri Mar 20 14:38:01 2020
+ 21
+    1  G5E   C1    1   6.456   3.250   2.707
+    1  G5E   C2    2   6.330   3.283   2.656
+    1  G5E   C3    3   6.321   3.361   2.541
+    1  G5E   C7    4   6.426   3.498   2.362
+    1  G5E  C10    5   6.449   3.677   2.236
+    1  G5E  C12    6   6.570   3.684   2.448
+    1  G5E  C13    7   6.707   3.692   2.422
+    1  G5E  C14    8   6.793   3.751   2.516
+    1  G5E  C15    9   6.742   3.801   2.635
+    1  G5E  C16   10   6.605   3.793   2.661
+    1  G5E   C4   11   6.438   3.406   2.478
+    1  G5E   C5   12   6.564   3.375   2.531
+    1  G5E   C6   13   6.572   3.297   2.645
+    1  G5E   N8   14   6.353   3.478   2.256
+    1  G5E   N9   15   6.368   3.590   2.173
+    1  G5E  N11   16   6.485   3.623   2.353
+    1  G5E  C17   17   6.519   3.734   2.568
+    1  G5E  S18   18   6.498   3.829   2.176
+    1  G5E  F19   19   6.755   3.642   2.306
+    1  G5E  O20   20   6.199   3.392   2.489
+    1  G5E  O21   21   6.465   3.175   2.819
+   11.88000    13.08400    12.91800