Mercurial > repos > chemteam > gmx_check
comparison test-data/oplsaa.ff-tip4p.itp @ 0:26467f738ed4 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author | chemteam |
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date | Tue, 12 Jul 2022 12:48:09 +0000 |
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-1:000000000000 | 0:26467f738ed4 |
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1 ; | |
2 ; Note the strange order of atoms to make it faster in gromacs. | |
3 ; | |
4 [ moleculetype ] | |
5 ; molname nrexcl | |
6 SOL 2 | |
7 | |
8 [ atoms ] | |
9 ; id at type res nr residu name at name cg nr charge | |
10 1 opls_113 1 SOL OW 1 0.0 | |
11 2 opls_114 1 SOL HW1 1 0.52 | |
12 3 opls_114 1 SOL HW2 1 0.52 | |
13 4 opls_115 1 SOL MW 1 -1.04 | |
14 | |
15 #ifndef FLEXIBLE | |
16 [ settles ] | |
17 ; OW funct doh dhh | |
18 1 1 0.09572 0.15139 | |
19 #else | |
20 [ bonds ] | |
21 ; i j funct length force.c. | |
22 1 2 1 0.09572 502416.0 0.09572 502416.0 | |
23 1 3 1 0.09572 502416.0 0.09572 502416.0 | |
24 | |
25 [ angles ] | |
26 ; i j k funct angle force.c. | |
27 2 1 3 1 104.52 628.02 104.52 628.02 | |
28 #endif | |
29 | |
30 [ exclusions ] | |
31 1 2 3 4 | |
32 2 1 3 4 | |
33 3 1 2 4 | |
34 4 1 2 3 | |
35 | |
36 ; The position of the virtual site is computed as follows: | |
37 ; | |
38 ; O | |
39 ; | |
40 ; D | |
41 ; | |
42 ; H H | |
43 ; | |
44 ; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] | |
45 ; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] | |
46 | |
47 ; Vsite pos x4 = x1 + a*(x2-x1) + b*(x3-x1) | |
48 | |
49 [ virtual_sites3 ] | |
50 ; Vsite from funct a b | |
51 4 1 2 3 1 0.128012065 0.128012065 | |
52 |