-
Notifications
You must be signed in to change notification settings - Fork 13
/
pu_al_para.params
426 lines (392 loc) · 31.1 KB
/
pu_al_para.params
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
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
# Nuwan Dewapriya (2020/07/01); Parameters for the polymer chain were assembled by EMC v9.4.4, build Jul 2 2019 14:55:34
# Variables
variable cutoff index 12
variable charge_cutoff index 12
# Potentials
pair_style hybrid eam lj/class2/coul/long ${cutoff} ${charge_cutoff} # 9.5
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
pair_modify mix sixthpower tail yes
special_bonds lj/coul 0 0 1
# Pair Coeffs
pair_coeff 11 11 eam Al_jnp_real.eam
pair_coeff 1 1 lj/class2/coul/long 0.05400 4.01000 # c,c
pair_coeff 2 2 lj/class2/coul/long 0.02000 2.99500 # hc,hc
pair_coeff 3 3 lj/class2/coul/long 0.24000 3.42000 # o_2,o_2
pair_coeff 4 4 lj/class2/coul/long 0.12000 3.81000 # c_2,c_2
pair_coeff 5 5 lj/class2/coul/long 0.26700 3.30000 # o_1,o_1
pair_coeff 6 6 lj/class2/coul/long 0.10600 3.60000 # n_2,n_2
pair_coeff 7 7 lj/class2/coul/long 0.01300 1.65000 # hn2,hn2
pair_coeff 8 8 lj/class2/coul/long 0.06400 4.01000 # cp,cp
pair_coeff 9 9 lj/class2/coul/long 0.12000 3.81000 # c_1,c_1
pair_coeff 10 10 lj/class2/coul/long 0.24000 3.53500 # oc,oc
pair_coeff 1 11 lj/class2/coul/long 0.293900097 3.665694839
pair_coeff 2 11 lj/class2/coul/long 0.255296375 2.98557557
pair_coeff 3 11 lj/class2/coul/long 0.8127743 3.235590807
pair_coeff 4 11 lj/class2/coul/long 0.485811351 3.512105707
pair_coeff 5 11 lj/class2/coul/long 0.889854418 3.158622163
pair_coeff 6 11 lj/class2/coul/long 0.503491101 3.35876307
pair_coeff 7 11 lj/class2/coul/long 0.068191175 2.663997536
pair_coeff 8 11 lj/class2/coul/long 0.319957899 3.665694839
pair_coeff 9 11 lj/class2/coul/long 0.485811351 3.512105707
pair_coeff 10 11 lj/class2/coul/long 0.77841707 3.313305775
# Bond Coeffs
bond_coeff 1 1.53000 299.67000 -501.77000 679.81000 # c,c
bond_coeff 2 1.10100 345.00000 -691.89000 844.60000 # c,hc
bond_coeff 3 1.43000 326.72730 -608.53060 689.03330 # c,o_2
bond_coeff 4 1.50100 321.90210 -521.82080 572.16280 # c,cp
bond_coeff 5 1.52020 253.70670 -423.03700 396.90000 # c,c_1
bond_coeff 6 1.42000 400.39540 -835.19510 1313.01420 # c,oc
bond_coeff 7 1.09820 372.82510 -803.45260 894.31730 # hc,cp
bond_coeff 8 1.35980 391.33100 -788.56550 1212.38120 # o_2,c_2
bond_coeff 9 1.20630 854.29030 -1922.34070 2101.68240 # c_2,o_1
bond_coeff 10 1.35800 440.67830 -828.37980 1423.24180 # c_2,n_2
bond_coeff 11 1.20200 851.14030 -1918.48820 2160.76590 # o_1,c_1
bond_coeff 12 0.99590 495.82940 -1092.72390 1441.12900 # n_2,hn2
bond_coeff 13 1.43900 344.04520 -652.12080 1022.22420 # n_2,cp
bond_coeff 14 1.36600 390.67830 -768.37980 923.24180 # n_2,c_1
bond_coeff 15 1.41700 470.83610 -627.61790 1327.63450 # cp,cp
# Angle Coeffs
angle_coeff 1 112.67000 39.51600 -7.44300 -9.55830 # c,c,c
angle_coeff 2 110.77000 41.45300 -10.60400 5.12900 # c,c,hc
angle_coeff 3 107.41000 63.39070 -13.45130 1.66500 # c,c,o_2
angle_coeff 4 111.27000 54.53810 -8.36420 -13.08380 # c,c,oc
angle_coeff 5 113.62000 57.92740 -17.13120 23.54800 # c,o_2,c_2
angle_coeff 6 120.05000 44.71480 -22.73520 0.00000 # c,cp,cp
angle_coeff 7 123.14510 55.54310 -17.21230 0.13480 # c,c_1,o_1
angle_coeff 8 116.92570 39.41930 -10.99450 -8.77330 # c,c_1,n_2
angle_coeff 9 104.50000 35.74540 -10.00670 -6.27290 # c,oc,c
angle_coeff 10 107.66000 39.64100 -12.92100 -2.43180 # hc,c,hc
angle_coeff 11 107.68800 65.48010 -10.34980 5.88660 # hc,c,o_2
angle_coeff 12 111.00000 44.32340 -9.44540 0.00000 # hc,c,cp
angle_coeff 13 107.73360 40.60990 -28.81210 0.00000 # hc,c,c_1
angle_coeff 14 108.72800 58.54460 -10.80880 -12.40060 # hc,c,oc
angle_coeff 15 117.94000 35.15580 -12.46820 0.00000 # hc,cp,cp
angle_coeff 16 120.79700 95.34460 -32.28690 6.37780 # o_2,c_2,o_1
angle_coeff 17 108.44000 112.44030 -59.97300 38.30670 # o_2,c_2,n_2
angle_coeff 18 122.94800 40.48200 -16.20280 8.32800 # c_2,n_2,hn2
angle_coeff 19 120.07000 47.11310 -32.55920 13.12570 # c_2,n_2,cp
angle_coeff 20 125.53200 101.87650 -41.80940 7.72360 # o_1,c_2,n_2
angle_coeff 21 125.53200 101.87650 -41.80940 0.00000 # o_1,c_1,n_2
angle_coeff 22 120.76400 73.27380 -27.40330 13.39200 # n_2,cp,cp
angle_coeff 23 116.32300 18.31230 -7.83250 5.32900 # hn2,n_2,cp
angle_coeff 24 122.94800 40.48200 -16.20280 0.00000 # hn2,n_2,c_1
angle_coeff 25 111.00000 44.32340 -9.44540 0.00000 # cp,c,cp
angle_coeff 26 116.62600 42.47110 -10.42690 0.00000 # cp,n_2,c_1
angle_coeff 27 118.90000 61.02260 -34.99310 0.00000 # cp,cp,cp
# BondBond Coeffs
angle_coeff 1 bb 0.00000 1.53000 1.53000 # c,c,c
angle_coeff 2 bb 3.38720 1.53000 1.10100 # c,c,hc
angle_coeff 3 bb 23.26470 1.53000 1.43000 # c,c,o_2
angle_coeff 4 bb 11.43180 1.53000 1.42000 # c,c,oc
angle_coeff 5 bb 42.09410 1.43000 1.35980 # c,o_2,c_2
angle_coeff 6 bb 12.06760 1.50100 1.41700 # c,cp,cp
angle_coeff 7 bb 46.06850 1.52020 1.20200 # c,c_1,o_1
angle_coeff 8 bb 56.47880 1.52020 1.36600 # c,c_1,n_2
angle_coeff 9 bb -7.11310 1.42000 1.42000 # c,oc,c
angle_coeff 10 bb 5.33160 1.10100 1.10100 # hc,c,hc
angle_coeff 11 bb 5.64540 1.10100 1.43000 # hc,c,o_2
angle_coeff 12 bb 2.91680 1.10100 1.50100 # hc,c,cp
angle_coeff 13 bb 0.71150 1.10100 1.52020 # hc,c,c_1
angle_coeff 14 bb 23.19790 1.10100 1.42000 # hc,c,oc
angle_coeff 15 bb 1.07950 1.09820 1.41700 # hc,cp,cp
angle_coeff 16 bb 122.49660 1.35980 1.20630 # o_2,c_2,o_1
angle_coeff 17 bb 84.52630 1.35980 1.35800 # o_2,c_2,n_2
angle_coeff 18 bb 8.62530 1.35800 0.99590 # c_2,n_2,hn2
angle_coeff 19 bb 41.42330 1.35800 1.43900 # c_2,n_2,cp
angle_coeff 20 bb 115.46450 1.20630 1.35800 # o_1,c_2,n_2
angle_coeff 21 bb 116.94450 1.20200 1.36600 # o_1,c_1,n_2
angle_coeff 22 bb 37.87490 1.43900 1.41700 # n_2,cp,cp
angle_coeff 23 bb 8.29300 0.99590 1.43900 # hn2,n_2,cp
angle_coeff 24 bb 8.62530 0.99590 1.36600 # hn2,n_2,c_1
angle_coeff 25 bb 0.00000 1.50100 1.50100 # cp,c,cp
angle_coeff 26 bb 41.42330 1.43900 1.36600 # cp,n_2,c_1
angle_coeff 27 bb 68.28560 1.41700 1.41700 # cp,cp,cp
# BondAngle Coeffs
angle_coeff 1 ba 8.01600 8.01600 1.53000 1.53000 # c,c,c
angle_coeff 2 ba 20.75400 11.42100 1.53000 1.10100 # c,c,hc
angle_coeff 3 ba 23.39200 47.94870 1.53000 1.43000 # c,c,o_2
angle_coeff 4 ba 2.68680 20.40330 1.53000 1.42000 # c,c,oc
angle_coeff 5 ba 32.48160 53.59200 1.43000 1.35980 # c,o_2,c_2
angle_coeff 6 ba 47.05790 31.07710 1.50100 1.41700 # c,cp,cp
angle_coeff 7 ba 34.99820 37.12980 1.52020 1.20200 # c,c_1,o_1
angle_coeff 8 ba 25.37120 6.08030 1.52020 1.36600 # c,c_1,n_2
angle_coeff 9 ba -2.81120 -2.81120 1.42000 1.42000 # c,oc,c
angle_coeff 10 ba 18.10300 18.10300 1.10100 1.10100 # hc,c,hc
angle_coeff 11 ba 8.68640 57.49750 1.10100 1.43000 # hc,c,o_2
angle_coeff 12 ba 11.77170 26.46080 1.10100 1.50100 # hc,c,cp
angle_coeff 13 ba 9.17650 12.46320 1.10100 1.52020 # hc,c,c_1
angle_coeff 14 ba 4.61890 55.32700 1.10100 1.42000 # hc,c,oc
angle_coeff 15 ba 24.21830 20.00330 1.09820 1.41700 # hc,cp,cp
angle_coeff 16 ba 31.85330 43.60080 1.35980 1.20630 # o_2,c_2,o_1
angle_coeff 17 ba 39.08750 32.76240 1.35980 1.35800 # o_2,c_2,n_2
angle_coeff 18 ba 34.83120 15.07780 1.35800 0.99590 # c_2,n_2,hn2
angle_coeff 19 ba 34.77910 24.37050 1.35800 1.43900 # c_2,n_2,cp
angle_coeff 20 ba 46.10930 32.87580 1.20630 1.35800 # o_1,c_2,n_2
angle_coeff 21 ba 46.10930 32.87580 1.20200 1.36600 # o_1,c_1,n_2
angle_coeff 22 ba 53.69770 35.88650 1.43900 1.41700 # n_2,cp,cp
angle_coeff 23 ba 12.82170 10.45680 0.99590 1.43900 # hn2,n_2,cp
angle_coeff 24 ba 0.00000 0.00000 0.99590 1.36600 # hn2,n_2,c_1
angle_coeff 25 ba 0.00000 0.00000 1.50100 1.50100 # cp,c,cp
angle_coeff 26 ba 0.00000 0.00000 1.43900 1.36600 # cp,n_2,c_1
angle_coeff 27 ba 28.87080 28.87080 1.41700 1.41700 # cp,cp,cp
# Dihedral Coeffs
dihedral_coeff 1 0.00000 0.00000 0.05140 0.00000 -0.14300 0.00000 # c,c,c,c
dihedral_coeff 2 0.00000 0.00000 0.03160 0.00000 -0.16810 0.00000 # c,c,c,hc
dihedral_coeff 3 0.00000 0.00000 0.00000 0.00000 -0.25000 0.00000 # c,c,c,o_2
dihedral_coeff 4 0.71370 0.00000 0.26600 0.00000 -0.25450 0.00000 # c,c,c,oc
dihedral_coeff 5 0.00000 0.00000 0.00000 0.00000 -0.08820 0.00000 # c,c,o_2,c_2
dihedral_coeff 6 -0.52030 0.00000 -0.30280 0.00000 -0.34500 0.00000 # c,c,oc,c
dihedral_coeff 7 0.00000 0.00000 1.80990 0.00000 0.00000 0.00000 # c,o_2,c_2,o_1
dihedral_coeff 8 -2.95220 0.00000 2.40470 0.00000 0.00000 0.00000 # c,o_2,c_2,n_2
dihedral_coeff 9 0.00000 0.00000 1.55900 0.00000 0.00000 0.00000 # c,cp,cp,hc
dihedral_coeff 10 0.00000 0.00000 4.40720 0.00000 0.00000 0.00000 # c,cp,cp,cp
dihedral_coeff 11 -0.82360 0.00000 2.14670 0.00000 -0.21420 0.00000 # c,c_1,n_2,hn2
dihedral_coeff 12 0.00000 0.00000 0.90000 0.00000 0.00000 0.00000 # c,c_1,n_2,cp
dihedral_coeff 13 0.53020 0.00000 0.00000 0.00000 -0.39660 0.00000 # c,oc,c,hc
dihedral_coeff 14 -0.14320 0.00000 0.06170 0.00000 -0.10830 0.00000 # hc,c,c,hc
dihedral_coeff 15 0.00000 0.00000 0.00000 0.00000 -0.25000 0.00000 # hc,c,c,o_2
dihedral_coeff 16 -0.14350 0.00000 0.25300 0.00000 -0.09050 0.00000 # hc,c,c,oc
dihedral_coeff 17 0.00000 0.00000 0.00000 0.00000 -0.08820 0.00000 # hc,c,o_2,c_2
dihedral_coeff 18 -0.28010 0.00000 -0.06780 0.00000 -0.01220 0.00000 # hc,c,cp,cp
dihedral_coeff 19 -0.18040 0.00000 0.00120 0.00000 0.03710 0.00000 # hc,c,c_1,o_1
dihedral_coeff 20 0.16930 0.00000 -0.00900 0.00000 -0.06870 0.00000 # hc,c,c_1,n_2
dihedral_coeff 21 0.00000 0.00000 1.87690 0.00000 0.00000 0.00000 # hc,cp,cp,hc
dihedral_coeff 22 0.00000 0.00000 3.40400 0.00000 0.00000 0.00000 # hc,cp,cp,n_2
dihedral_coeff 23 0.00000 0.00000 3.96610 0.00000 0.00000 0.00000 # hc,cp,cp,cp
dihedral_coeff 24 -1.71770 0.00000 1.88630 0.00000 0.00000 0.00000 # o_2,c_2,n_2,hn2
dihedral_coeff 25 -1.71770 0.00000 1.88630 0.00000 0.00000 0.00000 # o_2,c_2,n_2,cp
dihedral_coeff 26 0.00000 0.00000 0.81070 0.00000 0.00000 0.00000 # c_2,n_2,cp,cp
dihedral_coeff 27 0.00000 0.00000 2.05210 0.00000 0.00000 0.00000 # o_1,c_2,n_2,hn2
dihedral_coeff 28 0.00000 0.00000 2.05210 0.00000 0.00000 0.00000 # o_1,c_2,n_2,cp
dihedral_coeff 29 0.00000 0.00000 2.05210 0.00000 0.00000 0.00000 # o_1,c_1,n_2,hn2
dihedral_coeff 30 0.00000 0.00000 2.05210 0.00000 0.00000 0.00000 # o_1,c_1,n_2,cp
dihedral_coeff 31 0.00000 0.00000 3.40400 0.00000 0.00000 0.00000 # n_2,cp,cp,cp
dihedral_coeff 32 0.00000 0.00000 0.61070 0.00000 0.00000 0.00000 # hn2,n_2,cp,cp
dihedral_coeff 33 -0.28020 0.00000 -0.06780 0.00000 -0.01220 0.00000 # cp,c,cp,cp
dihedral_coeff 34 0.00000 0.00000 0.81070 0.00000 0.00000 0.00000 # cp,cp,n_2,c_1
dihedral_coeff 35 8.36670 0.00000 1.19320 0.00000 0.00000 0.00000 # cp,cp,cp,cp
# MiddleBondTorsion Coeffs
dihedral_coeff 1 mbt -17.78700 -7.18770 0.00000 1.53000 # c,c,c,c
dihedral_coeff 2 mbt -14.87900 -3.65810 -0.31380 1.53000 # c,c,c,hc
dihedral_coeff 3 mbt 0.00000 0.00000 0.00000 1.53000 # c,c,c,o_2
dihedral_coeff 4 mbt -21.88420 -7.67640 -0.68680 1.53000 # c,c,c,oc
dihedral_coeff 5 mbt 0.00000 0.00000 0.00000 1.43000 # c,c,o_2,c_2
dihedral_coeff 6 mbt -5.92880 -2.70070 -0.31750 1.42000 # c,c,oc,c
dihedral_coeff 7 mbt 0.00000 4.71480 0.00000 1.35980 # c,o_2,c_2,o_1
dihedral_coeff 8 mbt 0.00000 6.35620 0.00000 1.35980 # c,o_2,c_2,n_2
dihedral_coeff 9 mbt 0.00000 3.94210 0.00000 1.41700 # c,cp,cp,hc
dihedral_coeff 10 mbt 0.00000 9.17920 0.00000 1.41700 # c,cp,cp,cp
dihedral_coeff 11 mbt -0.52980 4.73560 -1.06370 1.36600 # c,c_1,n_2,hn2
dihedral_coeff 12 mbt 0.00000 0.00000 0.00000 1.36600 # c,c_1,n_2,cp
dihedral_coeff 13 mbt -6.80070 -4.65460 -1.41010 1.42000 # c,oc,c,hc
dihedral_coeff 14 mbt -14.26100 -0.53220 -0.48640 1.53000 # hc,c,c,hc
dihedral_coeff 15 mbt 0.00000 0.00000 0.00000 1.53000 # hc,c,c,o_2
dihedral_coeff 16 mbt -16.79750 -1.22960 -0.27500 1.53000 # hc,c,c,oc
dihedral_coeff 17 mbt 0.00000 0.00000 0.00000 1.43000 # hc,c,o_2,c_2
dihedral_coeff 18 mbt -5.56790 1.40830 0.30100 1.50100 # hc,c,cp,cp
dihedral_coeff 19 mbt 0.23590 0.91390 0.95940 1.52020 # hc,c,c_1,o_1
dihedral_coeff 20 mbt 0.22960 -0.41490 0.80030 1.52020 # hc,c,c_1,n_2
dihedral_coeff 21 mbt 0.00000 4.82280 0.00000 1.41700 # hc,cp,cp,hc
dihedral_coeff 22 mbt 0.00000 5.20120 0.00000 1.41700 # hc,cp,cp,n_2
dihedral_coeff 23 mbt 0.00000 -1.15210 0.00000 1.41700 # hc,cp,cp,cp
dihedral_coeff 24 mbt 0.00000 6.31630 0.00000 1.35800 # o_2,c_2,n_2,hn2
dihedral_coeff 25 mbt 0.00000 6.31630 0.00000 1.35800 # o_2,c_2,n_2,cp
dihedral_coeff 26 mbt 0.00000 4.90270 0.00000 1.43900 # c_2,n_2,cp,cp
dihedral_coeff 27 mbt 0.00000 4.47000 0.00000 1.35800 # o_1,c_2,n_2,hn2
dihedral_coeff 28 mbt 0.00000 4.47000 0.00000 1.35800 # o_1,c_2,n_2,cp
dihedral_coeff 29 mbt 0.00000 0.00000 0.00000 1.36600 # o_1,c_1,n_2,hn2
dihedral_coeff 30 mbt 0.00000 0.00000 0.00000 1.36600 # o_1,c_1,n_2,cp
dihedral_coeff 31 mbt 0.00000 5.20120 0.00000 1.41700 # n_2,cp,cp,cp
dihedral_coeff 32 mbt 0.00000 2.47300 0.00000 1.43900 # hn2,n_2,cp,cp
dihedral_coeff 33 mbt 0.00000 0.00000 0.00000 1.50100 # cp,c,cp,cp
dihedral_coeff 34 mbt 0.00000 0.00000 0.00000 1.43900 # cp,cp,n_2,c_1
dihedral_coeff 35 mbt 27.59890 -2.31200 0.00000 1.41700 # cp,cp,cp,cp
# EndBondTorsion Coeffs
dihedral_coeff 1 ebt -0.07320 0.00000 0.00000 -0.07320 0.00000 0.00000 1.53000 1.53000 # c,c,c,c
dihedral_coeff 2 ebt 0.24860 0.24220 -0.09250 0.08140 0.05910 0.22190 1.53000 1.10100 # c,c,c,hc
dihedral_coeff 3 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53000 1.43000 # c,c,c,o_2
dihedral_coeff 4 ebt -0.31900 0.44110 -0.71740 1.15380 0.84090 -0.91380 1.53000 1.42000 # c,c,c,oc
dihedral_coeff 5 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53000 1.35980 # c,c,o_2,c_2
dihedral_coeff 6 ebt -0.24560 1.05170 -0.77950 0.47410 1.26350 0.55760 1.53000 1.42000 # c,c,oc,c
dihedral_coeff 7 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43000 1.20630 # c,o_2,c_2,o_1
dihedral_coeff 8 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43000 1.35800 # c,o_2,c_2,n_2
dihedral_coeff 9 ebt 0.00000 -1.79700 0.00000 0.00000 -0.48790 0.00000 1.50100 1.09820 # c,cp,cp,hc
dihedral_coeff 10 ebt 0.00000 0.24210 0.00000 0.00000 -0.69180 0.00000 1.50100 1.41700 # c,cp,cp,cp
dihedral_coeff 11 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.52020 0.99590 # c,c_1,n_2,hn2
dihedral_coeff 12 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.52020 1.43900 # c,c_1,n_2,cp
dihedral_coeff 13 ebt -0.16200 0.15640 -1.14080 -0.60540 1.33390 0.96480 1.42000 1.10100 # c,oc,c,hc
dihedral_coeff 14 ebt 0.21300 0.31200 0.07770 0.21300 0.31200 0.07770 1.10100 1.10100 # hc,c,c,hc
dihedral_coeff 15 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.10100 1.43000 # hc,c,c,o_2
dihedral_coeff 16 ebt 0.96810 0.95510 0.04360 0.59030 0.66690 0.85840 1.10100 1.42000 # hc,c,c,oc
dihedral_coeff 17 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.10100 1.35980 # hc,c,o_2,c_2
dihedral_coeff 18 ebt 1.39970 0.77560 0.00000 -0.58350 1.12200 0.39780 1.10100 1.41700 # hc,c,cp,cp
dihedral_coeff 19 ebt 1.21430 0.28310 0.39160 -0.22980 0.03540 0.38530 1.10100 1.20200 # hc,c,c_1,o_1
dihedral_coeff 20 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.10100 1.36600 # hc,c,c_1,n_2
dihedral_coeff 21 ebt 0.00000 -0.68900 0.00000 0.00000 -0.68900 0.00000 1.09820 1.09820 # hc,cp,cp,hc
dihedral_coeff 22 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.09820 1.43900 # hc,cp,cp,n_2
dihedral_coeff 23 ebt 0.00000 -0.46690 0.00000 0.00000 -6.89580 0.00000 1.09820 1.41700 # hc,cp,cp,cp
dihedral_coeff 24 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.35980 0.99590 # o_2,c_2,n_2,hn2
dihedral_coeff 25 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.35980 1.43900 # o_2,c_2,n_2,cp
dihedral_coeff 26 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.35800 1.41700 # c_2,n_2,cp,cp
dihedral_coeff 27 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20630 0.99590 # o_1,c_2,n_2,hn2
dihedral_coeff 28 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20630 1.43900 # o_1,c_2,n_2,cp
dihedral_coeff 29 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20200 0.99590 # o_1,c_1,n_2,hn2
dihedral_coeff 30 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.20200 1.43900 # o_1,c_1,n_2,cp
dihedral_coeff 31 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.43900 1.41700 # n_2,cp,cp,cp
dihedral_coeff 32 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99590 1.41700 # hn2,n_2,cp,cp
dihedral_coeff 33 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50100 1.41700 # cp,c,cp,cp
dihedral_coeff 34 ebt 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.41700 1.36600 # cp,cp,n_2,c_1
dihedral_coeff 35 ebt -0.11850 6.32040 0.00000 -0.11850 6.32040 0.00000 1.41700 1.41700 # cp,cp,cp,cp
# AngleTorsion Coeffs
dihedral_coeff 1 at 0.38860 -0.31390 0.13890 0.38860 -0.31390 0.13890 112.67000 112.67000 # c,c,c,c
dihedral_coeff 2 at -0.24540 0.00000 -0.11360 0.31130 0.45160 -0.19880 112.67000 110.77000 # c,c,c,hc
dihedral_coeff 3 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 112.67000 107.41000 # c,c,c,o_2
dihedral_coeff 4 at 0.56230 -0.30410 -0.40150 0.96720 -0.75660 -1.23310 112.67000 111.27000 # c,c,c,oc
dihedral_coeff 5 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 107.41000 113.62000 # c,c,o_2,c_2
dihedral_coeff 6 at -2.74660 1.48770 -0.89550 0.56760 0.94500 0.07030 111.27000 104.50000 # c,c,oc,c
dihedral_coeff 7 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 113.62000 120.79700 # c,o_2,c_2,o_1
dihedral_coeff 8 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 113.62000 108.44000 # c,o_2,c_2,n_2
dihedral_coeff 9 at 0.00000 -0.12420 0.00000 0.00000 3.46010 0.00000 120.05000 117.94000 # c,cp,cp,hc
dihedral_coeff 10 at 0.00000 -4.46830 0.00000 0.00000 3.89870 0.00000 120.05000 118.90000 # c,cp,cp,cp
dihedral_coeff 11 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 116.92570 122.94800 # c,c_1,n_2,hn2
dihedral_coeff 12 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 116.92570 116.62600 # c,c_1,n_2,cp
dihedral_coeff 13 at -0.77770 0.43400 -0.66530 -1.82340 1.63930 0.51440 104.50000 108.72800 # c,oc,c,hc
dihedral_coeff 14 at -0.80850 0.55690 -0.24660 -0.80850 0.55690 -0.24660 110.77000 110.77000 # hc,c,c,hc
dihedral_coeff 15 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 110.77000 107.41000 # hc,c,c,o_2
dihedral_coeff 16 at 2.36680 2.49200 -1.01220 -0.18920 0.49180 0.72730 110.77000 111.27000 # hc,c,c,oc
dihedral_coeff 17 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 107.68800 113.62000 # hc,c,o_2,c_2
dihedral_coeff 18 at 4.62660 0.16320 0.04610 0.22510 0.65480 0.12370 111.00000 120.05000 # hc,c,cp,cp
dihedral_coeff 19 at 9.12990 -0.48470 0.35820 -1.49460 0.73080 -0.20830 107.73360 123.14510 # hc,c,c_1,o_1
dihedral_coeff 20 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 107.73360 116.92570 # hc,c,c_1,n_2
dihedral_coeff 21 at 0.00000 2.45010 0.00000 0.00000 2.45010 0.00000 117.94000 117.94000 # hc,cp,cp,hc
dihedral_coeff 22 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 117.94000 120.76400 # hc,cp,cp,n_2
dihedral_coeff 23 at 0.00000 2.71470 0.00000 0.00000 2.50140 0.00000 117.94000 118.90000 # hc,cp,cp,cp
dihedral_coeff 24 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 108.44000 122.94800 # o_2,c_2,n_2,hn2
dihedral_coeff 25 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 108.44000 120.07000 # o_2,c_2,n_2,cp
dihedral_coeff 26 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 120.07000 120.76400 # c_2,n_2,cp,cp
dihedral_coeff 27 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 125.53200 122.94800 # o_1,c_2,n_2,hn2
dihedral_coeff 28 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 125.53200 120.07000 # o_1,c_2,n_2,cp
dihedral_coeff 29 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 125.53200 122.94800 # o_1,c_1,n_2,hn2
dihedral_coeff 30 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 125.53200 116.62600 # o_1,c_1,n_2,cp
dihedral_coeff 31 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 120.76400 118.90000 # n_2,cp,cp,cp
dihedral_coeff 32 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 116.32300 120.76400 # hn2,n_2,cp,cp
dihedral_coeff 33 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 111.00000 120.05000 # cp,c,cp,cp
dihedral_coeff 34 at 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 120.76400 116.62600 # cp,cp,n_2,c_1
dihedral_coeff 35 at 1.97670 1.02390 0.00000 1.97670 1.02390 0.00000 118.90000 118.90000 # cp,cp,cp,cp
# AngleAngleTorsion Coeffs
dihedral_coeff 1 aat -22.04500 112.67000 112.67000 # c,c,c,c
dihedral_coeff 2 aat -16.16400 112.67000 110.77000 # c,c,c,hc
dihedral_coeff 3 aat 0.00000 112.67000 107.41000 # c,c,c,o_2
dihedral_coeff 4 aat -29.04200 112.67000 111.27000 # c,c,c,oc
dihedral_coeff 5 aat 0.00000 107.41000 113.62000 # c,c,o_2,c_2
dihedral_coeff 6 aat -19.00590 111.27000 104.50000 # c,c,oc,c
dihedral_coeff 7 aat 0.00000 113.62000 120.79700 # c,o_2,c_2,o_1
dihedral_coeff 8 aat 0.00000 113.62000 108.44000 # c,o_2,c_2,n_2
dihedral_coeff 9 aat 4.44440 120.05000 117.94000 # c,cp,cp,hc
dihedral_coeff 10 aat -14.40970 120.05000 118.90000 # c,cp,cp,cp
dihedral_coeff 11 aat 0.00000 116.92570 122.94800 # c,c_1,n_2,hn2
dihedral_coeff 12 aat 0.00000 116.92570 116.62600 # c,c_1,n_2,cp
dihedral_coeff 13 aat -16.44380 104.50000 108.72800 # c,oc,c,hc
dihedral_coeff 14 aat -12.56400 110.77000 110.77000 # hc,c,c,hc
dihedral_coeff 15 aat 0.00000 110.77000 107.41000 # hc,c,c,o_2
dihedral_coeff 16 aat -20.20060 110.77000 111.27000 # hc,c,c,oc
dihedral_coeff 17 aat 0.00000 107.68800 113.62000 # hc,c,o_2,c_2
dihedral_coeff 18 aat -5.88880 111.00000 120.05000 # hc,c,cp,cp
dihedral_coeff 19 aat -15.34960 107.73360 123.14510 # hc,c,c_1,o_1
dihedral_coeff 20 aat 0.00000 107.73360 116.92570 # hc,c,c_1,n_2
dihedral_coeff 21 aat 0.35980 117.94000 117.94000 # hc,cp,cp,hc
dihedral_coeff 22 aat 0.00000 117.94000 120.76400 # hc,cp,cp,n_2
dihedral_coeff 23 aat -4.81410 117.94000 118.90000 # hc,cp,cp,cp
dihedral_coeff 24 aat 0.00000 108.44000 122.94800 # o_2,c_2,n_2,hn2
dihedral_coeff 25 aat 0.00000 108.44000 120.07000 # o_2,c_2,n_2,cp
dihedral_coeff 26 aat 0.00000 120.07000 120.76400 # c_2,n_2,cp,cp
dihedral_coeff 27 aat 0.00000 125.53200 122.94800 # o_1,c_2,n_2,hn2
dihedral_coeff 28 aat 0.00000 125.53200 120.07000 # o_1,c_2,n_2,cp
dihedral_coeff 29 aat 0.00000 125.53200 122.94800 # o_1,c_1,n_2,hn2
dihedral_coeff 30 aat 0.00000 125.53200 116.62600 # o_1,c_1,n_2,cp
dihedral_coeff 31 aat 0.00000 120.76400 118.90000 # n_2,cp,cp,cp
dihedral_coeff 32 aat 0.00000 116.32300 120.76400 # hn2,n_2,cp,cp
dihedral_coeff 33 aat 0.00000 111.00000 120.05000 # cp,c,cp,cp
dihedral_coeff 34 aat 0.00000 120.76400 116.62600 # cp,cp,n_2,c_1
dihedral_coeff 35 aat 0.00000 118.90000 118.90000 # cp,cp,cp,cp
# BondBond13 Coeffs
dihedral_coeff 1 bb13 0.00000 1.53000 1.53000 # c,c,c,c
dihedral_coeff 2 bb13 0.00000 1.53000 1.10100 # c,c,c,hc
dihedral_coeff 3 bb13 0.00000 1.53000 1.43000 # c,c,c,o_2
dihedral_coeff 4 bb13 0.00000 1.53000 1.42000 # c,c,c,oc
dihedral_coeff 5 bb13 0.00000 1.53000 1.35980 # c,c,o_2,c_2
dihedral_coeff 6 bb13 0.00000 1.53000 1.42000 # c,c,oc,c
dihedral_coeff 7 bb13 0.00000 1.43000 1.20630 # c,o_2,c_2,o_1
dihedral_coeff 8 bb13 0.00000 1.43000 1.35800 # c,o_2,c_2,n_2
dihedral_coeff 9 bb13 0.87430 1.50100 1.09820 # c,cp,cp,hc
dihedral_coeff 10 bb13 2.50850 1.50100 1.41700 # c,cp,cp,cp
dihedral_coeff 11 bb13 0.00000 1.52020 0.99590 # c,c_1,n_2,hn2
dihedral_coeff 12 bb13 0.00000 1.52020 1.43900 # c,c_1,n_2,cp
dihedral_coeff 13 bb13 0.00000 1.42000 1.10100 # c,oc,c,hc
dihedral_coeff 14 bb13 0.00000 1.10100 1.10100 # hc,c,c,hc
dihedral_coeff 15 bb13 0.00000 1.10100 1.43000 # hc,c,c,o_2
dihedral_coeff 16 bb13 0.00000 1.10100 1.42000 # hc,c,c,oc
dihedral_coeff 17 bb13 0.00000 1.10100 1.35980 # hc,c,o_2,c_2
dihedral_coeff 18 bb13 -3.48260 1.10100 1.41700 # hc,c,cp,cp
dihedral_coeff 19 bb13 0.00000 1.10100 1.20200 # hc,c,c_1,o_1
dihedral_coeff 20 bb13 0.00000 1.10100 1.36600 # hc,c,c_1,n_2
dihedral_coeff 21 bb13 -1.70770 1.09820 1.09820 # hc,cp,cp,hc
dihedral_coeff 22 bb13 0.00000 1.09820 1.43900 # hc,cp,cp,n_2
dihedral_coeff 23 bb13 -6.27410 1.09820 1.41700 # hc,cp,cp,cp
dihedral_coeff 24 bb13 0.00000 1.35980 0.99590 # o_2,c_2,n_2,hn2
dihedral_coeff 25 bb13 0.00000 1.35980 1.43900 # o_2,c_2,n_2,cp
dihedral_coeff 26 bb13 0.00000 1.35800 1.41700 # c_2,n_2,cp,cp
dihedral_coeff 27 bb13 0.00000 1.20630 0.99590 # o_1,c_2,n_2,hn2
dihedral_coeff 28 bb13 0.00000 1.20630 1.43900 # o_1,c_2,n_2,cp
dihedral_coeff 29 bb13 0.00000 1.20200 0.99590 # o_1,c_1,n_2,hn2
dihedral_coeff 30 bb13 0.00000 1.20200 1.43900 # o_1,c_1,n_2,cp
dihedral_coeff 31 bb13 0.00000 1.43900 1.41700 # n_2,cp,cp,cp
dihedral_coeff 32 bb13 0.00000 0.99590 1.41700 # hn2,n_2,cp,cp
dihedral_coeff 33 bb13 0.00000 1.50100 1.41700 # cp,c,cp,cp
dihedral_coeff 34 bb13 0.00000 1.41700 1.36600 # cp,cp,n_2,c_1
dihedral_coeff 35 bb13 53.00000 1.41700 1.41700 # cp,cp,cp,cp
# Improper Coeffs
improper_coeff 1 0.00000 0.00000 # c,c,c,hc
improper_coeff 2 0.00000 0.00000 # c,c,hc,hc
improper_coeff 3 0.00000 0.00000 # c,c,hc,o_2
improper_coeff 4 0.00000 0.00000 # c,c,o_2,hc
improper_coeff 5 0.00000 0.00000 # c,c,oc,hc
improper_coeff 6 0.00000 0.00000 # c,hc,hc,hc
improper_coeff 7 0.00000 0.00000 # c,hc,hc,o_2
improper_coeff 8 0.00000 0.00000 # c,hc,hc,cp
improper_coeff 9 0.00000 0.00000 # c,hc,hc,c_1
improper_coeff 10 0.00000 0.00000 # c,hc,hc,oc
improper_coeff 11 0.00000 0.00000 # c,hc,cp,cp
improper_coeff 12 49.37400 0.00000 # c_2,o_2,o_1,n_2
improper_coeff 13 49.37400 0.00000 # c_2,o_2,n_2,o_1
improper_coeff 14 4.41810 0.00000 # n_2,c_2,hn2,cp
improper_coeff 15 4.41810 0.00000 # n_2,c_2,cp,hn2
improper_coeff 16 4.41810 0.00000 # n_2,hn2,cp,c_1
improper_coeff 17 7.81530 0.00000 # cp,c,cp,cp
improper_coeff 18 4.89120 0.00000 # cp,hc,cp,cp
improper_coeff 19 17.05260 0.00000 # cp,n_2,cp,cp
improper_coeff 20 24.33290 0.00000 # c_1,c,o_1,n_2
# AngleAngle Coeffs
improper_coeff 1 aa -1.31990 -1.31990 0.11840 112.67000 110.77000 110.77000 # c,c,c,hc
improper_coeff 2 aa 0.27380 -0.48250 0.27380 110.77000 110.77000 107.66000 # c,c,hc,hc
improper_coeff 3 aa 0.00000 0.00000 0.00000 110.77000 107.41000 107.68800 # c,c,hc,o_2
improper_coeff 4 aa 0.00000 0.00000 0.00000 107.41000 110.77000 107.68800 # c,c,o_2,hc
improper_coeff 5 aa 0.16890 2.59260 3.91770 111.27000 110.77000 108.72800 # c,c,oc,hc
improper_coeff 6 aa -0.31570 -0.31570 -0.31570 107.66000 107.66000 107.66000 # c,hc,hc,hc
improper_coeff 7 aa 0.00000 0.00000 0.00000 107.66000 107.68800 107.68800 # c,hc,hc,o_2
improper_coeff 8 aa 2.37940 2.37940 3.01180 107.66000 111.00000 111.00000 # c,hc,hc,cp
improper_coeff 9 aa -3.38670 -3.38670 -3.49760 107.66000 107.73360 107.73360 # c,hc,hc,c_1
improper_coeff 10 aa 2.42590 2.42590 2.12830 107.66000 108.72800 108.72800 # c,hc,hc,oc
improper_coeff 11 aa 0.00000 0.00000 0.00000 111.00000 111.00000 111.00000 # c,hc,cp,cp
improper_coeff 12 aa 0.00000 0.00000 0.00000 120.79700 108.44000 125.53200 # c_2,o_2,o_1,n_2
improper_coeff 13 aa 0.00000 0.00000 0.00000 108.44000 120.79700 125.53200 # c_2,o_2,n_2,o_1
improper_coeff 14 aa 0.00000 0.00000 0.00000 122.94800 120.07000 116.32300 # n_2,c_2,hn2,cp
improper_coeff 15 aa 0.00000 0.00000 0.00000 120.07000 122.94800 116.32300 # n_2,c_2,cp,hn2
improper_coeff 16 aa 0.00000 0.00000 0.00000 116.32300 122.94800 116.62600 # n_2,hn2,cp,c_1
improper_coeff 17 aa 0.00000 0.00000 0.00000 120.05000 120.05000 118.90000 # cp,c,cp,cp
improper_coeff 18 aa 0.00000 0.00000 0.00000 117.94000 117.94000 118.90000 # cp,hc,cp,cp
improper_coeff 19 aa 0.00000 0.00000 0.00000 120.76400 120.76400 118.90000 # cp,n_2,cp,cp
improper_coeff 20 aa 0.00000 0.00000 0.00000 123.14510 116.92570 125.53200 # c_1,c,o_1,n_2