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comparison test-data/oplsaa.ff-tip4p.itp @ 1:f360f62ac4c4 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit a8eac146d0f6b9696f4afaaaa96891e8e324f78e"
author chemteam
date Tue, 21 Dec 2021 13:42:46 +0000
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0:a5afe283962d 1:f360f62ac4c4
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