-
Notifications
You must be signed in to change notification settings - Fork 6
/
BPy_OPLSAA.itp
170 lines (163 loc) · 9.02 KB
/
BPy_OPLSAA.itp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
;
; from https://github.com/agiliopadua/ilff
; J.N. Canongia Lopes, J. Deschamps, A.A.H. Pádua, Modeling Ionic Liquids Using a Systematic All-Atom Force Field, J. Phys. Chem. B. 108 (2004) 2038–2047.
;
[ moleculetype ]
; name nrexcl
Py 3
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 CA3 1 Py CA3 1 0.02 12.011
2 CA2 1 Py CA2 1 -0.07 12.011
3 CA1 1 Py CA1 1 0.00 12.011
4 NA 1 Py NA 1 0.15 14.007
5 CA1 1 Py CA1 1 0.00 12.011
6 CA2 1 Py CA2 1 -0.07 12.011
7 HAP 1 Py HAP 1 0.15 1.008
8 HAP 1 Py HAP 1 0.15 1.008
9 HAP 1 Py HAP 1 0.15 1.008
10 C1 1 Py C1 1 -0.17 12.011
11 HAP 1 Py HAP 1 0.15 1.008
12 HAP 1 Py HAP 1 0.15 1.008
13 H1 1 Py H1 1 0.13 1.008
14 H1 1 Py H1 1 0.13 1.008
15 C2 1 Py C2 1 0.01 12.011
16 HC 1 Py HC 1 0.06 1.008
17 HC 1 Py HC 1 0.06 1.008
18 CS 1 Py CS 1 -0.12 12.011
19 HC 1 Py HC 1 0.06 1.008
20 HC 1 Py HC 1 0.06 1.008
21 CT 1 Py CT 1 -0.18 12.011
22 HC 1 Py HC 1 0.06 1.008
23 HC 1 Py HC 1 0.06 1.008
24 HC 1 Py HC 1 0.06 1.008
[ bonds ]
; ai aj funct c0 c1
1 2 1 0.1380 392500 ; CA3 CA2
1 6 1 0.1380 392500 ; CA3 CA2
1 7 1 0.1080 307100 ; CA3 HAP
2 3 1 0.1380 392500 ; CA2 CA1
2 8 1 0.1080 307100 ; CA2 HAP
3 4 1 0.1340 404200 ; CA1 NA
3 9 1 0.1080 307100 ; CA1 HAP
4 5 1 0.1340 404200 ; NA CA1
4 10 1 0.1480 282000 ; NA C1
5 6 1 0.1380 392500 ; CA1 CA2
5 11 1 0.1080 307100 ; CA1 HAP
6 1 1 0.1380 392500 ; CA2 CA3
6 12 1 0.1080 307100 ; CA2 HAP
10 13 1 0.1090 284500 ; C1 H1
10 14 1 0.1090 284500 ; C1 H1
10 15 1 0.1529 224200 ; C1 C2
15 16 1 0.1090 284500 ; C2 HC
15 17 1 0.1090 284500 ; C2 HC
15 18 1 0.1529 224200 ; C2 CS
18 19 1 0.1090 284500 ; CS HC
18 20 1 0.1090 284500 ; CS HC
18 21 1 0.1529 224200 ; CS CT
21 22 1 0.1090 284500 ; CT HC
21 23 1 0.1090 284500 ; CT HC
21 24 1 0.1090 284500 ; CT HC
[ angles ]
; ai aj ak funct c0 c1
1 2 3 1 120.0 527.2 ; CA3 CA2 CA1
1 2 8 1 120.0 292.9 ; CA3 CA2 HA
1 6 5 1 120.0 527.2 ; CA3 CA2 CA1
1 6 12 1 120.0 292.9 ; CA3 CA2 HA
2 1 7 1 120.0 292.9 ; CA2 CA3 HA
2 1 6 1 120.0 527.2 ; CA2 CA3 CA2
2 3 4 1 120.0 585.8 ; CA2 CA1 NA
2 3 9 1 120.0 292.9 ; CA2 CA1 HA
3 2 1 1 120.0 527.2 ; CA1 CA2 CA3
3 2 8 1 120.0 292.9 ; CA1 CA2 HA
3 4 5 1 120.4 585.8 ; CA1 NA CA1
3 4 10 1 119.8 585.8 ; CA1 NA C1
4 3 2 1 120.0 585.8 ; NA CA1 CA2
4 3 9 1 120.0 292.9 ; NA CA1 HA
4 5 6 1 120.0 585.8 ; NA CA1 CA2
4 5 11 1 120.0 292.9 ; NA CA1 HA
4 10 13 1 109.5 292.9 ; NA C1 H1
4 10 14 1 109.5 292.9 ; NA C1 H1
4 10 15 1 112.7 488.3 ; NA C1 C2 * dialkylimidazolium JPCB108:2038(2004)
5 4 10 1 119.8 585.8 ; CA1 NA C1
5 6 12 1 120.0 292.9 ; CA1 CA2 HA
6 5 11 1 120.0 292.9 ; CA2 CA1 HA
6 1 7 1 120.0 292.9 ; CA2 CA3 HA
10 15 16 1 110.7 313.8 ; C1 C2 HC
10 15 17 1 110.7 313.8 ; C1 C2 HC
10 15 18 1 112.7 488.3 ; C1 C2 CS
13 10 14 1 107.8 276.1 ; H1 C1 H1
13 10 15 1 110.7 313.8 ; H1 C1 C2
14 10 15 1 110.7 313.8 ; H1 C1 C2
15 18 19 1 110.7 313.8 ; C2 CS HC
15 18 20 1 110.7 313.8 ; C2 CS HC
15 18 21 1 112.7 488.3 ; C2 CS CT
16 15 17 1 107.8 276.1 ; HC C2 HC
16 15 18 1 110.7 313.8 ; HC C2 CS
17 15 18 1 110.7 313.8 ; HC C2 CS
18 21 22 1 110.7 313.8 ; CS CT HC
18 21 23 1 110.7 313.8 ; CS CT HC
18 21 24 1 110.7 313.8 ; CS CT HC
19 18 20 1 107.8 276.1 ; HC CS HC
19 18 21 1 110.7 313.8 ; HC CS CT
20 18 21 1 110.7 313.8 ; HC CS CT
22 21 23 1 107.8 276.1 ; HC CT HC
22 21 24 1 107.8 276.1 ; HC CT HC
23 21 24 1 107.8 276.1 ; HC CT HC
[ dihedrals ]
;ai aj ak al funct c0 c1 c2 c3
1 2 3 4 5 0.0000 30.3340 0.0000 0.0000 ; CA3 CA2 CA1 NA
1 2 3 9 5 0.0000 30.3340 0.0000 0.0000 ; CA3 CA2 CA1 HA
1 6 5 4 5 0.0000 30.3340 0.0000 0.0000 ; CA3 CA2 CA1 NA
1 6 5 11 5 0.0000 30.3340 0.0000 0.0000 ; CA3 CA2 CA1 HA
2 1 6 5 5 0.0000 30.3340 0.0000 0.0000 ; CA2 CA3 CA2 HA
2 1 6 12 5 0.0000 30.3340 0.0000 0.0000 ; CA2 CA3 CA2 HAP
2 3 4 5 5 0.0000 12.5520 0.0000 0.0000 ; CA2 CA1 NA CA1
2 3 4 10 5 0.0000 12.5520 0.0000 0.0000 ; CA2 CA1 NA C1
3 2 1 6 5 0.0000 30.3340 0.0000 0.0000 ; CA1 CA2 CA3 CA2
3 2 1 7 5 0.0000 30.3340 0.0000 0.0000 ; CA1 CA2 CA3 HA
3 4 5 6 5 0.0000 12.5520 0.0000 0.0000 ; CA1 NA CA1 CA2
3 4 5 11 5 0.0000 12.5520 0.0000 0.0000 ; CA1 NA CA1 HA
3 4 10 13 5 0.0000 0.0000 0.0000 0.0000 ; CA1 NA C1 H1
3 4 10 14 5 0.0000 0.0000 0.0000 0.0000 ; CA1 NA C1 H1
3 4 10 15 5 0.0000 1.1120 0.0000 0.6900 ; CA1 NA C1 C2
4 3 2 8 5 0.0000 30.3340 0.0000 0.0000 ; NA CA1 CA2 HA
4 5 6 12 5 0.0000 30.3340 0.0000 0.0000 ; NA CA1 CA2 HA
4 10 15 16 5 0.0000 0.0000 0.3670 0.0000 ; NA C1 C2 HC * dialkylimidazolium JPCB108:2038(2004)
4 10 15 17 5 0.0000 0.0000 0.3670 0.0000 ; NA C1 C2 HC * dialkylimidazolium JPCB108:2038(2004)
4 10 15 18 5 -7.4797 3.1642 -1.2026 0.0000 ; NA C1 C2 CS * dialkylimidazolium JPCB108:2038(2004)
5 4 3 9 5 0.0000 12.5520 0.0000 0.0000 ; CA1 NA CA1 HA
5 4 10 13 5 0.0000 0.0000 0.0000 0.0000 ; CA1 NA C1 HC
5 4 10 14 5 0.0000 0.0000 0.0000 0.0000 ; CA1 NA C1 HC
5 4 10 15 5 0.0000 1.1120 0.0000 0.6900 ; CA1 NA C1 C2
5 6 1 7 5 0.0000 30.3340 0.0000 0.0000 ; CA1 CA2 CA3 HA
6 1 2 8 5 0.0000 30.3340 0.0000 0.0000 ; CA2 CA3 CA2 HA
6 5 4 10 5 0.0000 12.5520 0.0000 0.0000 ; CA2 CA1 NA C1
7 1 2 8 5 0.0000 30.3340 0.0000 0.0000 ; HA CA3 CA2 HA
7 1 6 12 5 0.0000 30.3340 0.0000 0.0000 ; HA CA3 CA2 HA
8 2 3 9 5 0.0000 30.3340 0.0000 0.0000 ; HA CA2 CA1 HA
9 3 4 10 5 0.0000 12.5520 0.0000 0.0000 ; HA CA1 NA C1
10 4 5 11 5 0.0000 12.5520 0.0000 0.0000 ; C1 NA CA1 HA
10 15 18 19 5 0.0000 0.0000 1.5313 0.0000 ; C1 C2 CS HA
10 15 18 20 5 0.0000 0.0000 1.5313 0.0000 ; C1 C2 CS HA
10 15 18 21 5 7.2800 -0.6569 1.1673 0.0000 ; C1 C2 CS CT
11 5 6 12 5 0.0000 30.3340 0.0000 0.0000 ; HA CA1 CA2 HA
13 10 15 16 5 0.0000 0.0000 1.3305 0.0000 ; H1 C1 C2 HC
13 10 15 17 5 0.0000 0.0000 1.3305 0.0000 ; H1 C1 C2 HC
13 10 15 18 5 0.0000 0.0000 1.5313 0.0000 ; H1 C1 C2 CS
14 10 15 16 5 0.0000 0.0000 1.3305 0.0000 ; H1 C1 C2 HC
14 10 15 17 5 0.0000 0.0000 1.3305 0.0000 ; H1 C1 C2 HC
14 10 15 18 5 0.0000 0.0000 1.5313 0.0000 ; H1 C1 C2 CS
16 15 18 19 5 0.0000 0.0000 1.3305 0.0000 ; HC C2 CS HC
16 15 18 20 5 0.0000 0.0000 1.3305 0.0000 ; HC C2 CS HC
16 15 18 21 5 0.0000 0.0000 1.5313 0.0000 ; HC C2 CS CT
17 15 18 19 5 0.0000 0.0000 1.3305 0.0000 ; HC C2 CS HC
17 15 18 20 5 0.0000 0.0000 1.3305 0.0000 ; HC C2 CS HC
17 15 18 21 5 0.0000 0.0000 1.5313 0.0000 ; HC C2 CS CT
19 18 21 22 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC
19 18 21 23 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC
19 18 21 24 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC
20 18 21 22 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC
20 18 21 23 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC
20 18 21 24 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC
20 18 21 24 5 0.0000 0.0000 1.3305 0.0000 ; HC CS CT HC