Mercurial > repos > chemteam > gmx_setup
comparison test-data/posres.itp @ 0:644ca8dfdf28 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 177cab098ac548bfdecba9d9f04614aec5f6c618
author | chemteam |
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date | Thu, 04 Oct 2018 17:39:10 -0400 |
parents | |
children | 4da9ee404eab |
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-1:000000000000 | 0:644ca8dfdf28 |
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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 | |
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23 40 1 1000 1000 1000 | |
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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 | |
51 94 1 1000 1000 1000 | |
52 96 1 1000 1000 1000 | |
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54 100 1 1000 1000 1000 | |
55 101 1 1000 1000 1000 | |
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63 115 1 1000 1000 1000 | |
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66 119 1 1000 1000 1000 | |
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