Mercurial > repos > chemteam > mdanalysis_extract_rmsd

diff test-data/test.yml @ 0:743bd6aa3c7a draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 1b23e024af45cc0999d9142d07de6897d4189ec2"
author chemteam
date Mon, 24 Aug 2020 16:41:41 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test.yml	Mon Aug 24 16:41:41 2020 -0400
@@ -0,0 +1,36 @@
+ramachandran1:
+  phi:
+    atom1:
+     segid: HET
+     resid: 3
+     name: O5
+    atom2:
+     segid: HET
+     resid: 3
+     name: C1
+    atom3:
+     segid: HET
+     resid: 2
+     name: O4
+    atom4:
+     segid: HET
+     resid: 2
+     name: C4
+  psi:
+    atom1:
+     segid: HET
+     resid: 3
+     name: C1
+    atom2:
+     segid: HET
+     resid: 2
+     name: O4
+    atom3:
+     segid: HET
+     resid: 2
+     name: C4
+    atom4:
+     segid: HET
+     resid: 2
+     name: C5
+  comment: pick visually using VMD using labels. Go to labels, dihedral to see the information about resname resid and atomname and then lookup the segname for ach atom.