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[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 1 no 0.0 0.0
[ atomtypes ]
;type mass charge ptype sigma epsilon
VNL 54.00000 0.000 A 1.000000000 1.000000000
EST 54.00000 0.000 A 1.000000000 1.000000000
C1 54.00000 0.000 A 1.000000000 1.000000000
C2 54.00000 0.000 A 1.000000000 1.000000000
N4 36.00000 0.000 A 1.000000000 1.000000000
[ moleculetype ]
; name nrexcl
PTMA 2
[ atoms ]
1 VNL 1 PTMA VNL 1 0.0 54.0
2 EST 1 PTMA EST 2 0.0 54.0
3 C1 1 PTMA C1 3 0.0 54.0
4 C2 1 PTMA C2 4 0.0 54.0
5 C2 1 PTMA C3 5 0.0 54.0
6 N4 1 PTMA N4 6 0.0 36.0
7 VNL 2 PTMA VNL 7 0.0 54.0
8 EST 2 PTMA EST 8 0.0 54.0
9 C1 2 PTMA C1 9 0.0 54.0
10 C2 2 PTMA C2 10 0.0 54.0
11 C2 2 PTMA C3 11 0.0 54.0
12 N4 2 PTMA N4 12 0.0 36.0
13 VNL 3 PTMA VNL 13 0.0 54.0
14 EST 3 PTMA EST 14 0.0 54.0
15 C1 3 PTMA C1 15 0.0 54.0
16 C2 3 PTMA C2 16 0.0 54.0
17 C2 3 PTMA C3 17 0.0 54.0
18 N4 3 PTMA N4 18 0.0 36.0
19 VNL 4 PTMA VNL 19 0.0 54.0
20 EST 4 PTMA EST 20 0.0 54.0
21 C1 4 PTMA C1 21 0.0 54.0
22 C2 4 PTMA C2 22 0.0 54.0
23 C2 4 PTMA C3 23 0.0 54.0
24 N4 4 PTMA N4 24 0.0 36.0
25 VNL 5 PTMA VNL 25 0.0 54.0
26 EST 5 PTMA EST 26 0.0 54.0
27 C1 5 PTMA C1 27 0.0 54.0
28 C2 5 PTMA C2 28 0.0 54.0
29 C2 5 PTMA C3 29 0.0 54.0
30 N4 5 PTMA N4 30 0.0 36.0
31 VNL 6 PTMA VNL 31 0.0 54.0
32 EST 6 PTMA EST 32 0.0 54.0
33 C1 6 PTMA C1 33 0.0 54.0
34 C2 6 PTMA C2 34 0.0 54.0
35 C2 6 PTMA C3 35 0.0 54.0
36 N4 6 PTMA N4 36 0.0 36.0
37 VNL 7 PTMA VNL 37 0.0 54.0
38 EST 7 PTMA EST 38 0.0 54.0
39 C1 7 PTMA C1 39 0.0 54.0
40 C2 7 PTMA C2 40 0.0 54.0
41 C2 7 PTMA C3 41 0.0 54.0
42 N4 7 PTMA N4 42 0.0 36.0
43 VNL 8 PTMA VNL 43 0.0 54.0
44 EST 8 PTMA EST 44 0.0 54.0
45 C1 8 PTMA C1 45 0.0 54.0
46 C2 8 PTMA C2 46 0.0 54.0
47 C2 8 PTMA C3 47 0.0 54.0
48 N4 8 PTMA N4 48 0.0 36.0
49 VNL 9 PTMA VNL 49 0.0 54.0
50 EST 9 PTMA EST 50 0.0 54.0
51 C1 9 PTMA C1 51 0.0 54.0
52 C2 9 PTMA C2 52 0.0 54.0
53 C2 9 PTMA C3 53 0.0 54.0
54 N4 9 PTMA N4 54 0.0 36.0
55 VNL 10 PTMA VNL 55 0.0 54.0
56 EST 10 PTMA EST 56 0.0 54.0
57 C1 10 PTMA C1 57 0.0 54.0
58 C2 10 PTMA C2 58 0.0 54.0
59 C2 10 PTMA C3 59 0.0 54.0
60 N4 10 PTMA N4 60 0.0 36.0
61 VNL 11 PTMA VNL 61 0.0 54.0
62 EST 11 PTMA EST 62 0.0 54.0
63 C1 11 PTMA C1 63 0.0 54.0
64 C2 11 PTMA C2 64 0.0 54.0
65 C2 11 PTMA C3 65 0.0 54.0
66 N4 11 PTMA N4 66 0.0 36.0
67 VNL 12 PTMA VNL 67 0.0 54.0
68 EST 12 PTMA EST 68 0.0 54.0
69 C1 12 PTMA C1 69 0.0 54.0
70 C2 12 PTMA C2 70 0.0 54.0
71 C2 12 PTMA C3 71 0.0 54.0
72 N4 12 PTMA N4 72 0.0 36.0
73 VNL 13 PTMA VNL 73 0.0 54.0
74 EST 13 PTMA EST 74 0.0 54.0
75 C1 13 PTMA C1 75 0.0 54.0
76 C2 13 PTMA C2 76 0.0 54.0
77 C2 13 PTMA C3 77 0.0 54.0
78 N4 13 PTMA N4 78 0.0 36.0
79 VNL 14 PTMA VNL 79 0.0 54.0
80 EST 14 PTMA EST 80 0.0 54.0
81 C1 14 PTMA C1 81 0.0 54.0
82 C2 14 PTMA C2 82 0.0 54.0
83 C2 14 PTMA C3 83 0.0 54.0
84 N4 14 PTMA N4 84 0.0 36.0
85 VNL 15 PTMA VNL 85 0.0 54.0
86 EST 15 PTMA EST 86 0.0 54.0
87 C1 15 PTMA C1 87 0.0 54.0
88 C2 15 PTMA C2 88 0.0 54.0
89 C2 15 PTMA C3 89 0.0 54.0
90 N4 15 PTMA N4 90 0.0 36.0
91 VNL 16 PTMA VNL 91 0.0 54.0
92 EST 16 PTMA EST 92 0.0 54.0
93 C1 16 PTMA C1 93 0.0 54.0
94 C2 16 PTMA C2 94 0.0 54.0
95 C2 16 PTMA C3 95 0.0 54.0
96 N4 16 PTMA N4 96 0.0 36.0
97 VNL 17 PTMA VNL 97 0.0 54.0
98 EST 17 PTMA EST 98 0.0 54.0
99 C1 17 PTMA C1 99 0.0 54.0
100 C2 17 PTMA C2 100 0.0 54.0
101 C2 17 PTMA C3 101 0.0 54.0
102 N4 17 PTMA N4 102 0.0 36.0
103 VNL 18 PTMA VNL 103 0.0 54.0
104 EST 18 PTMA EST 104 0.0 54.0
105 C1 18 PTMA C1 105 0.0 54.0
106 C2 18 PTMA C2 106 0.0 54.0
107 C2 18 PTMA C3 107 0.0 54.0
108 N4 18 PTMA N4 108 0.0 36.0
109 VNL 19 PTMA VNL 109 0.0 54.0
110 EST 19 PTMA EST 110 0.0 54.0
111 C1 19 PTMA C1 111 0.0 54.0
112 C2 19 PTMA C2 112 0.0 54.0
113 C2 19 PTMA C3 113 0.0 54.0
114 N4 19 PTMA N4 114 0.0 36.0
115 VNL 20 PTMA VNL 115 0.0 54.0
116 EST 20 PTMA EST 116 0.0 54.0
117 C1 20 PTMA C1 117 0.0 54.0
118 C2 20 PTMA C2 118 0.0 54.0
119 C2 20 PTMA C3 119 0.0 54.0
120 N4 20 PTMA N4 120 0.0 36.0
121 VNL 21 PTMA VNL 121 0.0 54.0
122 EST 21 PTMA EST 122 0.0 54.0
123 C1 21 PTMA C1 123 0.0 54.0
124 C2 21 PTMA C2 124 0.0 54.0
125 C2 21 PTMA C3 125 0.0 54.0
126 N4 21 PTMA N4 126 0.0 36.0
127 VNL 22 PTMA VNL 127 0.0 54.0
128 EST 22 PTMA EST 128 0.0 54.0
129 C1 22 PTMA C1 129 0.0 54.0
130 C2 22 PTMA C2 130 0.0 54.0
131 C2 22 PTMA C3 131 0.0 54.0
132 N4 22 PTMA N4 132 0.0 36.0
133 VNL 23 PTMA VNL 133 0.0 54.0
134 EST 23 PTMA EST 134 0.0 54.0
135 C1 23 PTMA C1 135 0.0 54.0
136 C2 23 PTMA C2 136 0.0 54.0
137 C2 23 PTMA C3 137 0.0 54.0
138 N4 23 PTMA N4 138 0.0 36.0
139 VNL 24 PTMA VNL 139 0.0 54.0
140 EST 24 PTMA EST 140 0.0 54.0
141 C1 24 PTMA C1 141 0.0 54.0
142 C2 24 PTMA C2 142 0.0 54.0
143 C2 24 PTMA C3 143 0.0 54.0
144 N4 24 PTMA N4 144 0.0 36.0
145 VNL 25 PTMA VNL 145 0.0 54.0
146 EST 25 PTMA EST 146 0.0 54.0
147 C1 25 PTMA C1 147 0.0 54.0
148 C2 25 PTMA C2 148 0.0 54.0
149 C2 25 PTMA C3 149 0.0 54.0
150 N4 25 PTMA N4 150 0.0 36.0
151 VNL 26 PTMA VNL 151 0.0 54.0
152 EST 26 PTMA EST 152 0.0 54.0
153 C1 26 PTMA C1 153 0.0 54.0
154 C2 26 PTMA C2 154 0.0 54.0
155 C2 26 PTMA C3 155 0.0 54.0
156 N4 26 PTMA N4 156 0.0 36.0
157 VNL 27 PTMA VNL 157 0.0 54.0
158 EST 27 PTMA EST 158 0.0 54.0
159 C1 27 PTMA C1 159 0.0 54.0
160 C2 27 PTMA C2 160 0.0 54.0
161 C2 27 PTMA C3 161 0.0 54.0
162 N4 27 PTMA N4 162 0.0 36.0
163 VNL 28 PTMA VNL 163 0.0 54.0
164 EST 28 PTMA EST 164 0.0 54.0
165 C1 28 PTMA C1 165 0.0 54.0
166 C2 28 PTMA C2 166 0.0 54.0
167 C2 28 PTMA C3 167 0.0 54.0
168 N4 28 PTMA N4 168 0.0 36.0
169 VNL 29 PTMA VNL 169 0.0 54.0
170 EST 29 PTMA EST 170 0.0 54.0
171 C1 29 PTMA C1 171 0.0 54.0
172 C2 29 PTMA C2 172 0.0 54.0
173 C2 29 PTMA C3 173 0.0 54.0
174 N4 29 PTMA N4 174 0.0 36.0
175 VNL 30 PTMA VNL 175 0.0 54.0
176 EST 30 PTMA EST 176 0.0 54.0
177 C1 30 PTMA C1 177 0.0 54.0
178 C2 30 PTMA C2 178 0.0 54.0
179 C2 30 PTMA C3 179 0.0 54.0
180 N4 30 PTMA N4 180 0.0 36.0
[ bonds ]
1 2 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
2 3 1 0.253 15000 ; PMMA-TEMPO connection
3 4 1 0.326 25000 ; cog (TEMPO)
3 5 1 0.326 25000 ; cog (TEMPO)
7 8 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
8 9 1 0.253 15000 ; PMMA-TEMPO connection
9 10 1 0.326 25000 ; cog (TEMPO)
9 11 1 0.326 25000 ; cog (TEMPO)
13 14 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
14 15 1 0.253 15000 ; PMMA-TEMPO connection
15 16 1 0.326 25000 ; cog (TEMPO)
15 17 1 0.326 25000 ; cog (TEMPO)
19 20 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
20 21 1 0.253 15000 ; PMMA-TEMPO connection
21 22 1 0.326 25000 ; cog (TEMPO)
21 23 1 0.326 25000 ; cog (TEMPO)
25 26 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
26 27 1 0.253 15000 ; PMMA-TEMPO connection
27 28 1 0.326 25000 ; cog (TEMPO)
27 29 1 0.326 25000 ; cog (TEMPO)
31 32 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
32 33 1 0.253 15000 ; PMMA-TEMPO connection
33 34 1 0.326 25000 ; cog (TEMPO)
33 35 1 0.326 25000 ; cog (TEMPO)
37 38 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
38 39 1 0.253 15000 ; PMMA-TEMPO connection
39 40 1 0.326 25000 ; cog (TEMPO)
39 41 1 0.326 25000 ; cog (TEMPO)
43 44 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
44 45 1 0.253 15000 ; PMMA-TEMPO connection
45 46 1 0.326 25000 ; cog (TEMPO)
45 47 1 0.326 25000 ; cog (TEMPO)
49 50 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
50 51 1 0.253 15000 ; PMMA-TEMPO connection
51 52 1 0.326 25000 ; cog (TEMPO)
51 53 1 0.326 25000 ; cog (TEMPO)
55 56 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
56 57 1 0.253 15000 ; PMMA-TEMPO connection
57 58 1 0.326 25000 ; cog (TEMPO)
57 59 1 0.326 25000 ; cog (TEMPO)
61 62 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
62 63 1 0.253 15000 ; PMMA-TEMPO connection
63 64 1 0.326 25000 ; cog (TEMPO)
63 65 1 0.326 25000 ; cog (TEMPO)
67 68 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
68 69 1 0.253 15000 ; PMMA-TEMPO connection
69 70 1 0.326 25000 ; cog (TEMPO)
69 71 1 0.326 25000 ; cog (TEMPO)
73 74 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
74 75 1 0.253 15000 ; PMMA-TEMPO connection
75 76 1 0.326 25000 ; cog (TEMPO)
75 77 1 0.326 25000 ; cog (TEMPO)
79 80 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
80 81 1 0.253 15000 ; PMMA-TEMPO connection
81 82 1 0.326 25000 ; cog (TEMPO)
81 83 1 0.326 25000 ; cog (TEMPO)
85 86 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
86 87 1 0.253 15000 ; PMMA-TEMPO connection
87 88 1 0.326 25000 ; cog (TEMPO)
87 89 1 0.326 25000 ; cog (TEMPO)
91 92 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
92 93 1 0.253 15000 ; PMMA-TEMPO connection
93 94 1 0.326 25000 ; cog (TEMPO)
93 95 1 0.326 25000 ; cog (TEMPO)
97 98 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
98 99 1 0.253 15000 ; PMMA-TEMPO connection
99 100 1 0.326 25000 ; cog (TEMPO)
99 101 1 0.326 25000 ; cog (TEMPO)
103 104 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
104 105 1 0.253 15000 ; PMMA-TEMPO connection
105 106 1 0.326 25000 ; cog (TEMPO)
105 107 1 0.326 25000 ; cog (TEMPO)
109 110 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
110 111 1 0.253 15000 ; PMMA-TEMPO connection
111 112 1 0.326 25000 ; cog (TEMPO)
111 113 1 0.326 25000 ; cog (TEMPO)
115 116 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
116 117 1 0.253 15000 ; PMMA-TEMPO connection
117 118 1 0.326 25000 ; cog (TEMPO)
117 119 1 0.326 25000 ; cog (TEMPO)
121 122 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
122 123 1 0.253 15000 ; PMMA-TEMPO connection
123 124 1 0.326 25000 ; cog (TEMPO)
123 125 1 0.326 25000 ; cog (TEMPO)
127 128 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
128 129 1 0.253 15000 ; PMMA-TEMPO connection
129 130 1 0.326 25000 ; cog (TEMPO)
129 131 1 0.326 25000 ; cog (TEMPO)
133 134 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
134 135 1 0.253 15000 ; PMMA-TEMPO connection
135 136 1 0.326 25000 ; cog (TEMPO)
135 137 1 0.326 25000 ; cog (TEMPO)
139 140 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
140 141 1 0.253 15000 ; PMMA-TEMPO connection
141 142 1 0.326 25000 ; cog (TEMPO)
141 143 1 0.326 25000 ; cog (TEMPO)
145 146 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
146 147 1 0.253 15000 ; PMMA-TEMPO connection
147 148 1 0.326 25000 ; cog (TEMPO)
147 149 1 0.326 25000 ; cog (TEMPO)
151 152 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
152 153 1 0.253 15000 ; PMMA-TEMPO connection
153 154 1 0.326 25000 ; cog (TEMPO)
153 155 1 0.326 25000 ; cog (TEMPO)
157 158 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
158 159 1 0.253 15000 ; PMMA-TEMPO connection
159 160 1 0.326 25000 ; cog (TEMPO)
159 161 1 0.326 25000 ; cog (TEMPO)
163 164 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
164 165 1 0.253 15000 ; PMMA-TEMPO connection
165 166 1 0.326 25000 ; cog (TEMPO)
165 167 1 0.326 25000 ; cog (TEMPO)
169 170 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
170 171 1 0.253 15000 ; PMMA-TEMPO connection
171 172 1 0.326 25000 ; cog (TEMPO)
171 173 1 0.326 25000 ; cog (TEMPO)
175 176 1 0.262 15000 ; M3 PMMA model [10.1038/s41467-021-27627-4] shortened
176 177 1 0.253 15000 ; PMMA-TEMPO connection
177 178 1 0.326 25000 ; cog (TEMPO)
177 179 1 0.326 25000 ; cog (TEMPO)
; vinyl backbone
1 7 1 0.315 4000
7 13 1 0.315 4000
13 19 1 0.315 4000
19 25 1 0.315 4000
25 31 1 0.315 4000
31 37 1 0.315 4000
37 43 1 0.315 4000
43 49 1 0.315 4000
49 55 1 0.315 4000
55 61 1 0.315 4000
61 67 1 0.315 4000
67 73 1 0.315 4000
73 79 1 0.315 4000
79 85 1 0.315 4000
85 91 1 0.315 4000
91 97 1 0.315 4000
97 103 1 0.315 4000
103 109 1 0.315 4000
109 115 1 0.315 4000
115 121 1 0.315 4000
121 127 1 0.315 4000
127 133 1 0.315 4000
133 139 1 0.315 4000
139 145 1 0.315 4000
145 151 1 0.315 4000
151 157 1 0.315 4000
157 163 1 0.315 4000
163 169 1 0.315 4000
169 175 1 0.315 4000
#ifdef FLEXIBLE
3 6 1 0.310 100000 ; cog (TEMPO)
4 6 1 0.238 100000 ; cog (TEMPO)
5 6 1 0.238 100000 ; cog (TEMPO)
9 12 1 0.310 100000 ; cog (TEMPO)
10 12 1 0.238 100000 ; cog (TEMPO)
11 12 1 0.238 100000 ; cog (TEMPO)
15 18 1 0.310 100000 ; cog (TEMPO)
16 18 1 0.238 100000 ; cog (TEMPO)
17 18 1 0.238 100000 ; cog (TEMPO)
21 24 1 0.310 100000 ; cog (TEMPO)
22 24 1 0.238 100000 ; cog (TEMPO)
23 24 1 0.238 100000 ; cog (TEMPO)
27 30 1 0.310 100000 ; cog (TEMPO)
28 30 1 0.238 100000 ; cog (TEMPO)
29 30 1 0.238 100000 ; cog (TEMPO)
33 36 1 0.310 100000 ; cog (TEMPO)
34 36 1 0.238 100000 ; cog (TEMPO)
35 36 1 0.238 100000 ; cog (TEMPO)
39 42 1 0.310 100000 ; cog (TEMPO)
40 42 1 0.238 100000 ; cog (TEMPO)
41 42 1 0.238 100000 ; cog (TEMPO)
45 48 1 0.310 100000 ; cog (TEMPO)
46 48 1 0.238 100000 ; cog (TEMPO)
47 48 1 0.238 100000 ; cog (TEMPO)
51 54 1 0.310 100000 ; cog (TEMPO)
52 54 1 0.238 100000 ; cog (TEMPO)
53 54 1 0.238 100000 ; cog (TEMPO)
57 60 1 0.310 100000 ; cog (TEMPO)
58 60 1 0.238 100000 ; cog (TEMPO)
59 60 1 0.238 100000 ; cog (TEMPO)
63 66 1 0.310 100000 ; cog (TEMPO)
64 66 1 0.238 100000 ; cog (TEMPO)
65 66 1 0.238 100000 ; cog (TEMPO)
69 72 1 0.310 100000 ; cog (TEMPO)
70 72 1 0.238 100000 ; cog (TEMPO)
71 72 1 0.238 100000 ; cog (TEMPO)
75 78 1 0.310 100000 ; cog (TEMPO)
76 78 1 0.238 100000 ; cog (TEMPO)
77 78 1 0.238 100000 ; cog (TEMPO)
81 84 1 0.310 100000 ; cog (TEMPO)
82 84 1 0.238 100000 ; cog (TEMPO)
83 84 1 0.238 100000 ; cog (TEMPO)
87 90 1 0.310 100000 ; cog (TEMPO)
88 90 1 0.238 100000 ; cog (TEMPO)
89 90 1 0.238 100000 ; cog (TEMPO)
93 96 1 0.310 100000 ; cog (TEMPO)
94 96 1 0.238 100000 ; cog (TEMPO)
95 96 1 0.238 100000 ; cog (TEMPO)
99 102 1 0.310 100000 ; cog (TEMPO)
100 102 1 0.238 100000 ; cog (TEMPO)
101 102 1 0.238 100000 ; cog (TEMPO)
105 108 1 0.310 100000 ; cog (TEMPO)
106 108 1 0.238 100000 ; cog (TEMPO)
107 108 1 0.238 100000 ; cog (TEMPO)
111 114 1 0.310 100000 ; cog (TEMPO)
112 114 1 0.238 100000 ; cog (TEMPO)
113 114 1 0.238 100000 ; cog (TEMPO)
117 120 1 0.310 100000 ; cog (TEMPO)
118 120 1 0.238 100000 ; cog (TEMPO)
119 120 1 0.238 100000 ; cog (TEMPO)
123 126 1 0.310 100000 ; cog (TEMPO)
124 126 1 0.238 100000 ; cog (TEMPO)
125 126 1 0.238 100000 ; cog (TEMPO)
129 132 1 0.310 100000 ; cog (TEMPO)
130 132 1 0.238 100000 ; cog (TEMPO)
131 132 1 0.238 100000 ; cog (TEMPO)
135 138 1 0.310 100000 ; cog (TEMPO)
136 138 1 0.238 100000 ; cog (TEMPO)
137 138 1 0.238 100000 ; cog (TEMPO)
141 144 1 0.310 100000 ; cog (TEMPO)
142 144 1 0.238 100000 ; cog (TEMPO)
143 144 1 0.238 100000 ; cog (TEMPO)
147 150 1 0.310 100000 ; cog (TEMPO)
148 150 1 0.238 100000 ; cog (TEMPO)
149 150 1 0.238 100000 ; cog (TEMPO)
153 156 1 0.310 100000 ; cog (TEMPO)
154 156 1 0.238 100000 ; cog (TEMPO)
155 156 1 0.238 100000 ; cog (TEMPO)
159 162 1 0.310 100000 ; cog (TEMPO)
160 162 1 0.238 100000 ; cog (TEMPO)
161 162 1 0.238 100000 ; cog (TEMPO)
165 168 1 0.310 100000 ; cog (TEMPO)
166 168 1 0.238 100000 ; cog (TEMPO)
167 168 1 0.238 100000 ; cog (TEMPO)
171 174 1 0.310 100000 ; cog (TEMPO)
172 174 1 0.238 100000 ; cog (TEMPO)
173 174 1 0.238 100000 ; cog (TEMPO)
177 180 1 0.310 100000 ; cog (TEMPO)
178 180 1 0.238 100000 ; cog (TEMPO)
179 180 1 0.238 100000 ; cog (TEMPO)
#endif
[ constraints ]
#ifndef FLEXIBLE
3 6 1 0.310 ; cog (TEMPO)
4 6 1 0.238 ; cog (TEMPO)
5 6 1 0.238 ; cog (TEMPO)
9 12 1 0.310 ; cog (TEMPO)
10 12 1 0.238 ; cog (TEMPO)
11 12 1 0.238 ; cog (TEMPO)
15 18 1 0.310 ; cog (TEMPO)
16 18 1 0.238 ; cog (TEMPO)
17 18 1 0.238 ; cog (TEMPO)
21 24 1 0.310 ; cog (TEMPO)
22 24 1 0.238 ; cog (TEMPO)
23 24 1 0.238 ; cog (TEMPO)
27 30 1 0.310 ; cog (TEMPO)
28 30 1 0.238 ; cog (TEMPO)
29 30 1 0.238 ; cog (TEMPO)
33 36 1 0.310 ; cog (TEMPO)
34 36 1 0.238 ; cog (TEMPO)
35 36 1 0.238 ; cog (TEMPO)
39 42 1 0.310 ; cog (TEMPO)
40 42 1 0.238 ; cog (TEMPO)
41 42 1 0.238 ; cog (TEMPO)
45 48 1 0.310 ; cog (TEMPO)
46 48 1 0.238 ; cog (TEMPO)
47 48 1 0.238 ; cog (TEMPO)
51 54 1 0.310 ; cog (TEMPO)
52 54 1 0.238 ; cog (TEMPO)
53 54 1 0.238 ; cog (TEMPO)
57 60 1 0.310 ; cog (TEMPO)
58 60 1 0.238 ; cog (TEMPO)
59 60 1 0.238 ; cog (TEMPO)
63 66 1 0.310 ; cog (TEMPO)
64 66 1 0.238 ; cog (TEMPO)
65 66 1 0.238 ; cog (TEMPO)
69 72 1 0.310 ; cog (TEMPO)
70 72 1 0.238 ; cog (TEMPO)
71 72 1 0.238 ; cog (TEMPO)
75 78 1 0.310 ; cog (TEMPO)
76 78 1 0.238 ; cog (TEMPO)
77 78 1 0.238 ; cog (TEMPO)
81 84 1 0.310 ; cog (TEMPO)
82 84 1 0.238 ; cog (TEMPO)
83 84 1 0.238 ; cog (TEMPO)
87 90 1 0.310 ; cog (TEMPO)
88 90 1 0.238 ; cog (TEMPO)
89 90 1 0.238 ; cog (TEMPO)
93 96 1 0.310 ; cog (TEMPO)
94 96 1 0.238 ; cog (TEMPO)
95 96 1 0.238 ; cog (TEMPO)
99 102 1 0.310 ; cog (TEMPO)
100 102 1 0.238 ; cog (TEMPO)
101 102 1 0.238 ; cog (TEMPO)
105 108 1 0.310 ; cog (TEMPO)
106 108 1 0.238 ; cog (TEMPO)
107 108 1 0.238 ; cog (TEMPO)
111 114 1 0.310 ; cog (TEMPO)
112 114 1 0.238 ; cog (TEMPO)
113 114 1 0.238 ; cog (TEMPO)
117 120 1 0.310 ; cog (TEMPO)
118 120 1 0.238 ; cog (TEMPO)
119 120 1 0.238 ; cog (TEMPO)
123 126 1 0.310 ; cog (TEMPO)
124 126 1 0.238 ; cog (TEMPO)
125 126 1 0.238 ; cog (TEMPO)
129 132 1 0.310 ; cog (TEMPO)
130 132 1 0.238 ; cog (TEMPO)
131 132 1 0.238 ; cog (TEMPO)
135 138 1 0.310 ; cog (TEMPO)
136 138 1 0.238 ; cog (TEMPO)
137 138 1 0.238 ; cog (TEMPO)
141 144 1 0.310 ; cog (TEMPO)
142 144 1 0.238 ; cog (TEMPO)
143 144 1 0.238 ; cog (TEMPO)
147 150 1 0.310 ; cog (TEMPO)
148 150 1 0.238 ; cog (TEMPO)
149 150 1 0.238 ; cog (TEMPO)
153 156 1 0.310 ; cog (TEMPO)
154 156 1 0.238 ; cog (TEMPO)
155 156 1 0.238 ; cog (TEMPO)
159 162 1 0.310 ; cog (TEMPO)
160 162 1 0.238 ; cog (TEMPO)
161 162 1 0.238 ; cog (TEMPO)
165 168 1 0.310 ; cog (TEMPO)
166 168 1 0.238 ; cog (TEMPO)
167 168 1 0.238 ; cog (TEMPO)
171 174 1 0.310 ; cog (TEMPO)
172 174 1 0.238 ; cog (TEMPO)
173 174 1 0.238 ; cog (TEMPO)
177 180 1 0.310 ; cog (TEMPO)
178 180 1 0.238 ; cog (TEMPO)
179 180 1 0.238 ; cog (TEMPO)
#endif
[ angles ]
1 2 3 2 132.9 70 ; PMMA-TEMPO connection
2 3 4 2 129.0 60 ; PMMA-TEMPO connection
2 3 5 2 121.9 95 ; PMMA-TEMPO connection
7 8 9 2 132.9 70 ; PMMA-TEMPO connection
8 9 10 2 129.0 60 ; PMMA-TEMPO connection
8 9 11 2 121.9 95 ; PMMA-TEMPO connection
13 14 15 2 132.9 70 ; PMMA-TEMPO connection
14 15 16 2 129.0 60 ; PMMA-TEMPO connection
14 15 17 2 121.9 95 ; PMMA-TEMPO connection
19 20 21 2 132.9 70 ; PMMA-TEMPO connection
20 21 22 2 129.0 60 ; PMMA-TEMPO connection
20 21 23 2 121.9 95 ; PMMA-TEMPO connection
25 26 27 2 132.9 70 ; PMMA-TEMPO connection
26 27 28 2 129.0 60 ; PMMA-TEMPO connection
26 27 29 2 121.9 95 ; PMMA-TEMPO connection
31 32 33 2 132.9 70 ; PMMA-TEMPO connection
32 33 34 2 129.0 60 ; PMMA-TEMPO connection
32 33 35 2 121.9 95 ; PMMA-TEMPO connection
37 38 39 2 132.9 70 ; PMMA-TEMPO connection
38 39 40 2 129.0 60 ; PMMA-TEMPO connection
38 39 41 2 121.9 95 ; PMMA-TEMPO connection
43 44 45 2 132.9 70 ; PMMA-TEMPO connection
44 45 46 2 129.0 60 ; PMMA-TEMPO connection
44 45 47 2 121.9 95 ; PMMA-TEMPO connection
49 50 51 2 132.9 70 ; PMMA-TEMPO connection
50 51 52 2 129.0 60 ; PMMA-TEMPO connection
50 51 53 2 121.9 95 ; PMMA-TEMPO connection
55 56 57 2 132.9 70 ; PMMA-TEMPO connection
56 57 58 2 129.0 60 ; PMMA-TEMPO connection
56 57 59 2 121.9 95 ; PMMA-TEMPO connection
61 62 63 2 132.9 70 ; PMMA-TEMPO connection
62 63 64 2 129.0 60 ; PMMA-TEMPO connection
62 63 65 2 121.9 95 ; PMMA-TEMPO connection
67 68 69 2 132.9 70 ; PMMA-TEMPO connection
68 69 70 2 129.0 60 ; PMMA-TEMPO connection
68 69 71 2 121.9 95 ; PMMA-TEMPO connection
73 74 75 2 132.9 70 ; PMMA-TEMPO connection
74 75 76 2 129.0 60 ; PMMA-TEMPO connection
74 75 77 2 121.9 95 ; PMMA-TEMPO connection
79 80 81 2 132.9 70 ; PMMA-TEMPO connection
80 81 82 2 129.0 60 ; PMMA-TEMPO connection
80 81 83 2 121.9 95 ; PMMA-TEMPO connection
85 86 87 2 132.9 70 ; PMMA-TEMPO connection
86 87 88 2 129.0 60 ; PMMA-TEMPO connection
86 87 89 2 121.9 95 ; PMMA-TEMPO connection
91 92 93 2 132.9 70 ; PMMA-TEMPO connection
92 93 94 2 129.0 60 ; PMMA-TEMPO connection
92 93 95 2 121.9 95 ; PMMA-TEMPO connection
97 98 99 2 132.9 70 ; PMMA-TEMPO connection
98 99 100 2 129.0 60 ; PMMA-TEMPO connection
98 99 101 2 121.9 95 ; PMMA-TEMPO connection
103 104 105 2 132.9 70 ; PMMA-TEMPO connection
104 105 106 2 129.0 60 ; PMMA-TEMPO connection
104 105 107 2 121.9 95 ; PMMA-TEMPO connection
109 110 111 2 132.9 70 ; PMMA-TEMPO connection
110 111 112 2 129.0 60 ; PMMA-TEMPO connection
110 111 113 2 121.9 95 ; PMMA-TEMPO connection
115 116 117 2 132.9 70 ; PMMA-TEMPO connection
116 117 118 2 129.0 60 ; PMMA-TEMPO connection
116 117 119 2 121.9 95 ; PMMA-TEMPO connection
121 122 123 2 132.9 70 ; PMMA-TEMPO connection
122 123 124 2 129.0 60 ; PMMA-TEMPO connection
122 123 125 2 121.9 95 ; PMMA-TEMPO connection
127 128 129 2 132.9 70 ; PMMA-TEMPO connection
128 129 130 2 129.0 60 ; PMMA-TEMPO connection
128 129 131 2 121.9 95 ; PMMA-TEMPO connection
133 134 135 2 132.9 70 ; PMMA-TEMPO connection
134 135 136 2 129.0 60 ; PMMA-TEMPO connection
134 135 137 2 121.9 95 ; PMMA-TEMPO connection
139 140 141 2 132.9 70 ; PMMA-TEMPO connection
140 141 142 2 129.0 60 ; PMMA-TEMPO connection
140 141 143 2 121.9 95 ; PMMA-TEMPO connection
145 146 147 2 132.9 70 ; PMMA-TEMPO connection
146 147 148 2 129.0 60 ; PMMA-TEMPO connection
146 147 149 2 121.9 95 ; PMMA-TEMPO connection
151 152 153 2 132.9 70 ; PMMA-TEMPO connection
152 153 154 2 129.0 60 ; PMMA-TEMPO connection
152 153 155 2 121.9 95 ; PMMA-TEMPO connection
157 158 159 2 132.9 70 ; PMMA-TEMPO connection
158 159 160 2 129.0 60 ; PMMA-TEMPO connection
158 159 161 2 121.9 95 ; PMMA-TEMPO connection
163 164 165 2 132.9 70 ; PMMA-TEMPO connection
164 165 166 2 129.0 60 ; PMMA-TEMPO connection
164 165 167 2 121.9 95 ; PMMA-TEMPO connection
169 170 171 2 132.9 70 ; PMMA-TEMPO connection
170 171 172 2 129.0 60 ; PMMA-TEMPO connection
170 171 173 2 121.9 95 ; PMMA-TEMPO connection
175 176 177 2 132.9 70 ; PMMA-TEMPO connection
176 177 178 2 129.0 60 ; PMMA-TEMPO connection
176 177 179 2 121.9 95 ; PMMA-TEMPO connection
2 1 7 2 70 20
8 7 13 2 70 20
14 13 19 2 70 20
20 19 25 2 70 20
26 25 31 2 70 20
32 31 37 2 70 20
38 37 43 2 70 20
44 43 49 2 70 20
50 49 55 2 70 20
56 55 61 2 70 20
62 61 67 2 70 20
68 67 73 2 70 20
74 73 79 2 70 20
80 79 85 2 70 20
86 85 91 2 70 20
92 91 97 2 70 20
98 97 103 2 70 20
104 103 109 2 70 20
110 109 115 2 70 20
116 115 121 2 70 20
122 121 127 2 70 20
128 127 133 2 70 20
134 133 139 2 70 20
140 139 145 2 70 20
146 145 151 2 70 20
152 151 157 2 70 20
158 157 163 2 70 20
164 163 169 2 70 20
170 169 175 2 70 20
; vinyl backbone
1 7 13 2 115 35
7 13 19 2 115 35
13 19 25 2 115 35
19 25 31 2 115 35
25 31 37 2 115 35
31 37 43 2 115 35
37 43 49 2 115 35
43 49 55 2 115 35
49 55 61 2 115 35
55 61 67 2 115 35
61 67 73 2 115 35
67 73 79 2 115 35
73 79 85 2 115 35
79 85 91 2 115 35
85 91 97 2 115 35
91 97 103 2 115 35
97 103 109 2 115 35
103 109 115 2 115 35
109 115 121 2 115 35
115 121 127 2 115 35
121 127 133 2 115 35
127 133 139 2 115 35
133 139 145 2 115 35
139 145 151 2 115 35
145 151 157 2 115 35
151 157 163 2 115 35
157 163 169 2 115 35
163 169 175 2 115 35
[ dihedrals ]
3 4 5 6 2 140.00 20 ; cog (TEMPO)
2 4 5 6 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
9 10 11 12 2 140.00 20 ; cog (TEMPO)
8 10 11 12 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
15 16 17 18 2 140.00 20 ; cog (TEMPO)
14 16 17 18 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
21 22 23 24 2 140.00 20 ; cog (TEMPO)
20 22 23 24 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
27 28 29 30 2 140.00 20 ; cog (TEMPO)
26 28 29 30 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
33 34 35 36 2 140.00 20 ; cog (TEMPO)
32 34 35 36 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
39 40 41 42 2 140.00 20 ; cog (TEMPO)
38 40 41 42 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
45 46 47 48 2 140.00 20 ; cog (TEMPO)
44 46 47 48 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
51 52 53 54 2 140.00 20 ; cog (TEMPO)
50 52 53 54 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
57 58 59 60 2 140.00 20 ; cog (TEMPO)
56 58 59 60 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
63 64 65 66 2 140.00 20 ; cog (TEMPO)
62 64 65 66 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
69 70 71 72 2 140.00 20 ; cog (TEMPO)
68 70 71 72 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
75 76 77 78 2 140.00 20 ; cog (TEMPO)
74 76 77 78 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
81 82 83 84 2 140.00 20 ; cog (TEMPO)
80 82 83 84 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
87 88 89 90 2 140.00 20 ; cog (TEMPO)
86 88 89 90 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
93 94 95 96 2 140.00 20 ; cog (TEMPO)
92 94 95 96 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
99 100 101 102 2 140.00 20 ; cog (TEMPO)
98 100 101 102 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
105 106 107 108 2 140.00 20 ; cog (TEMPO)
104 106 107 108 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
111 112 113 114 2 140.00 20 ; cog (TEMPO)
110 112 113 114 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
117 118 119 120 2 140.00 20 ; cog (TEMPO)
116 118 119 120 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
123 124 125 126 2 140.00 20 ; cog (TEMPO)
122 124 125 126 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
129 130 131 132 2 140.00 20 ; cog (TEMPO)
128 130 131 132 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
135 136 137 138 2 140.00 20 ; cog (TEMPO)
134 136 137 138 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
141 142 143 144 2 140.00 20 ; cog (TEMPO)
140 142 143 144 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
147 148 149 150 2 140.00 20 ; cog (TEMPO)
146 148 149 150 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
153 154 155 156 2 140.00 20 ; cog (TEMPO)
152 154 155 156 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
159 160 161 162 2 140.00 20 ; cog (TEMPO)
158 160 161 162 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
165 166 167 168 2 140.00 20 ; cog (TEMPO)
164 166 167 168 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
171 172 173 174 2 140.00 20 ; cog (TEMPO)
170 172 173 174 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
177 178 179 180 2 140.00 20 ; cog (TEMPO)
176 178 179 180 2 150.00 80 ; PMMA-TEMPO connection (removing this decreases the numberical stability!)
[ exclusions ]
1 2 3 4 5 6
2 3 4 5 6
3 4 5 6
4 5 6
5 6
7 8 9 10 11 12
8 9 10 11 12
9 10 11 12
10 11 12
11 12
13 14 15 16 17 18
14 15 16 17 18
15 16 17 18
16 17 18
17 18
19 20 21 22 23 24
20 21 22 23 24
21 22 23 24
22 23 24
23 24
25 26 27 28 29 30
26 27 28 29 30
27 28 29 30
28 29 30
29 30
31 32 33 34 35 36
32 33 34 35 36
33 34 35 36
34 35 36
35 36
37 38 39 40 41 42
38 39 40 41 42
39 40 41 42
40 41 42
41 42
43 44 45 46 47 48
44 45 46 47 48
45 46 47 48
46 47 48
47 48
49 50 51 52 53 54
50 51 52 53 54
51 52 53 54
52 53 54
53 54
55 56 57 58 59 60
56 57 58 59 60
57 58 59 60
58 59 60
59 60
61 62 63 64 65 66
62 63 64 65 66
63 64 65 66
64 65 66
65 66
67 68 69 70 71 72
68 69 70 71 72
69 70 71 72
70 71 72
71 72
73 74 75 76 77 78
74 75 76 77 78
75 76 77 78
76 77 78
77 78
79 80 81 82 83 84
80 81 82 83 84
81 82 83 84
82 83 84
83 84
85 86 87 88 89 90
86 87 88 89 90
87 88 89 90
88 89 90
89 90
91 92 93 94 95 96
92 93 94 95 96
93 94 95 96
94 95 96
95 96
97 98 99 100 101 102
98 99 100 101 102
99 100 101 102
100 101 102
101 102
103 104 105 106 107 108
104 105 106 107 108
105 106 107 108
106 107 108
107 108
109 110 111 112 113 114
110 111 112 113 114
111 112 113 114
112 113 114
113 114
115 116 117 118 119 120
116 117 118 119 120
117 118 119 120
118 119 120
119 120
121 122 123 124 125 126
122 123 124 125 126
123 124 125 126
124 125 126
125 126
127 128 129 130 131 132
128 129 130 131 132
129 130 131 132
130 131 132
131 132
133 134 135 136 137 138
134 135 136 137 138
135 136 137 138
136 137 138
137 138
139 140 141 142 143 144
140 141 142 143 144
141 142 143 144
142 143 144
143 144
145 146 147 148 149 150
146 147 148 149 150
147 148 149 150
148 149 150
149 150
151 152 153 154 155 156
152 153 154 155 156
153 154 155 156
154 155 156
155 156
157 158 159 160 161 162
158 159 160 161 162
159 160 161 162
160 161 162
161 162
163 164 165 166 167 168
164 165 166 167 168
165 166 167 168
166 167 168
167 168
169 170 171 172 173 174
170 171 172 173 174
171 172 173 174
172 173 174
173 174
175 176 177 178 179 180
176 177 178 179 180
177 178 179 180
178 179 180
179 180
[ system ]
PTMA morphology
[ molecules ]
; Compound #mols
PTMA 100