Mercurial > repos > chemteam > mdanalysis_distance

comparison test-data/test.yml @ 7:ffd6f8d159e1 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 16:14:05 -0400
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6:aa4090b50e7b 7:ffd6f8d159e1
1 ramachandran1:
2 phi:
3 atom1:
4 segid: HET
5 resid: 3
6 name: O5
7 atom2:
8 segid: HET
9 resid: 3
10 name: C1
11 atom3:
12 segid: HET
13 resid: 2
14 name: O4
15 atom4:
16 segid: HET
17 resid: 2
18 name: C4
19 psi:
20 atom1:
21 segid: HET
22 resid: 3
23 name: C1
24 atom2:
25 segid: HET
26 resid: 2
27 name: O4
28 atom3:
29 segid: HET
30 resid: 2
31 name: C4
32 atom4:
33 segid: HET
34 resid: 2
35 name: C5
36 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.