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comparison test-data/water_bondedparams.itp @ 0:5521a057ed6a draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
author chemteam
date Thu, 27 Jan 2022 18:16:37 +0000
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-1:000000000000 0:5521a057ed6a
1 ;
2 ; Horn et al. (2004). J. Chem. Phys.120, 9665-9678
3 ;
4
5
6 [ moleculetype ]
7 ; molname nrexcl
8 SOL 2
9
10 [ atoms ]
11 ; id at type res nr res name at name cg nr charge mass
12 1 OW_tip4pew 1 SOL OW 1 0 16.00000
13 2 HW_tip4pew 1 SOL HW1 1 0.52422 1.00800
14 3 HW_tip4pew 1 SOL HW2 1 0.52422 1.00800
15 4 MW 1 SOL MW 1 -1.04844 0.00000
16
17 #ifndef FLEXIBLE
18
19 [ settles ]
20 ; i funct doh dhh
21 1 1 0.09572 0.15139
22
23 #else
24 [ bonds ]
25 ; i j funct length force.c.
26 1 2 1 0.09572 502416.0 0.09572 502416.0
27 1 3 1 0.09572 502416.0 0.09572 502416.0
28
29 [ angles ]
30 ; i j k funct angle force.c.
31 2 1 3 1 104.52 628.02 104.52 628.02
32
33 #endif
34
35
36 [ virtual_sites3 ]
37 ; Vsite from funct a b
38 4 1 2 3 1 0.106676721 0.106676721
39
40
41 [ exclusions ]
42 1 2 3 4
43 2 1 3 4
44 3 1 2 4
45 4 1 2 3
46
47
48 ; The position of the virtual site is computed as follows:
49 ;
50 ; O
51 ;
52 ; V
53 ;
54 ; H H
55 ;
56 ; Ewald tip4p:
57 ; const = distance (OV) / [ cos (angle(VOH)) * distance (OH) ]
58 ; 0.0125 nm / [ cos (52.26 deg) * 0.09572 nm ]
59 ; then a = b = 0.5 * const = 0.106676721
60 ;
61 ; Vsite pos x4 = x1 + a*(x2-x1) + b*(x3-x1)