Mercurial > repos > chemteam > gmx_rmsd

comparison test-data/posres.itp @ 0:7f64dd60f5d7 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 27f3e0b555b8178299ada42df33006e2f69b4e80
author chemteam
date Mon, 24 Oct 2022 22:12:01 +0000
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-1:000000000000 0:7f64dd60f5d7
1 ; In this topology include file, you will find position restraint
2 ; entries for all the heavy atoms in your original pdb file.
3 ; This means that all the protons which were added by pdb2gmx are
4 ; not restrained.
5
6 [ position_restraints ]
7 ; atom type fx fy fz
8 1 1 1000 1000 1000
9 5 1 1000 1000 1000
10 7 1 1000 1000 1000
11 10 1 1000 1000 1000
12 13 1 1000 1000 1000
13 16 1 1000 1000 1000
14 19 1 1000 1000 1000
15 23 1 1000 1000 1000
16 24 1 1000 1000 1000
17 25 1 1000 1000 1000
18 27 1 1000 1000 1000
19 29 1 1000 1000 1000
20 31 1 1000 1000 1000
21 35 1 1000 1000 1000
22 39 1 1000 1000 1000
23 40 1 1000 1000 1000
24 41 1 1000 1000 1000
25 43 1 1000 1000 1000
26 45 1 1000 1000 1000
27 48 1 1000 1000 1000
28 49 1 1000 1000 1000
29 51 1 1000 1000 1000
30 53 1 1000 1000 1000
31 55 1 1000 1000 1000
32 57 1 1000 1000 1000
33 59 1 1000 1000 1000
34 60 1 1000 1000 1000
35 61 1 1000 1000 1000
36 63 1 1000 1000 1000
37 66 1 1000 1000 1000
38 67 1 1000 1000 1000
39 68 1 1000 1000 1000
40 70 1 1000 1000 1000
41 72 1 1000 1000 1000
42 75 1 1000 1000 1000
43 78 1 1000 1000 1000
44 81 1 1000 1000 1000
45 83 1 1000 1000 1000
46 84 1 1000 1000 1000
47 87 1 1000 1000 1000
48 90 1 1000 1000 1000
49 91 1 1000 1000 1000
50 92 1 1000 1000 1000