annotate test-data/index.ndx @ 11:27ea4e1a3f95 draft

"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 12:57:49 -0400
parents cdacad684da1
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
1 [ System ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
3 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
4 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
5 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
6 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
7 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
8 91 92 93 94
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
9 [ Protein ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
12 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
13 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
14 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
15 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
16 91 92
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
17 [ Protein-H ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
18 1 5 7 10 13 16 19 23 24 25 27 29 31 35 39
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
19 40 41 43 45 48 49 51 53 55 57 59 60 61 63 66
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
20 67 68 70 72 75 78 81 83 84 87 90 91 92
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
21 [ C-alpha ]
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
22 5 27 43 63 70
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
23 [ Backbone ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
24 1 5 23 25 27 39 41 43 59 61 63 66 68 70 90
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
25 [ MainChain ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
26 1 5 23 24 25 27 39 40 41 43 59 60 61 63 66
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
27 67 68 70 90 91 92
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
28 [ MainChain+Cb ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
29 1 5 7 23 24 25 27 29 39 40 41 43 45 59 60
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
30 61 63 66 67 68 70 72 90 91 92
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
31 [ MainChain+H ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
32 1 2 3 4 5 23 24 25 26 27 39 40 41 42 43
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
33 59 60 61 62 63 66 67 68 69 70 90 91 92
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
34 [ SideChain ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
35 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
36 21 22 28 29 30 31 32 33 34 35 36 37 38 44 45
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
37 46 47 48 49 50 51 52 53 54 55 56 57 58 64 65
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
38 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
39 86 87 88 89
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
40 [ SideChain-H ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
41 7 10 13 16 19 29 31 35 45 48 49 51 53 55 57
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
42 72 75 78 81 83 84 87
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
43 [ Prot-Masses ]
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
44 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
45 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
46 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
47 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
48 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
49 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
50 91 92
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
51 [ non-Protein ]
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
52 93 94
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
53 [ Ion ]
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
54 93 94
4
cdacad684da1 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 10f45d117e34624bceb32442742ae0b8eb2dae30"
chemteam
parents:
diff changeset
55 [ CL ]
11
27ea4e1a3f95 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
chemteam
parents: 4
diff changeset
56 93 94