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P3HT.gromos.53A6.ff
executable file
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P3HT.gromos.53A6.ff
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; ;;;;; poly(3-hexyl-thiophene) (P3HT)
;
[ moleculetype ]
; Name nrexcl
P3HT 3
;
[ atoms ]
; nr type resnr resid atom cgnr charge mass total_charge
1 S 1 P3HT ST1 1 0.194 32.06 ; 0.000
2 C 1 P3HT CT2 2 -0.204 12.011
3 C 1 P3HT CT3 3 0.233 12.011
4 C 1 P3HT CT4 4 -0.177 12.011
5 HC 1 P3HT HT4 5 0.126 1.008
6 C 1 P3HT CT5 6 -0.094 12.011
; side chain
7 C 1 P3HT C06 7 -0.214 12.011
8 HC 1 P3HT H06 8 0.073 1.008
9 HC 1 P3HT H07 9 0.073 1.008
10 C 1 P3HT C07 10 -0.143 12.011
11 HC 1 P3HT H08 11 0.073 1.008
12 HC 1 P3HT H09 12 0.073 1.008
13 C 1 P3HT C08 13 -0.145 12.011
14 HC 1 P3HT H10 14 0.073 1.008
15 HC 1 P3HT H11 15 0.073 1.008
16 C 1 P3HT C09 16 -0.131 12.011
17 HC 1 P3HT H12 17 0.073 1.008
18 HC 1 P3HT H13 18 0.073 1.008
19 C 1 P3HT C10 19 -0.102 12.011
20 HC 1 P3HT H14 20 0.073 1.008
21 HC 1 P3HT H15 21 0.073 1.008
22 C 1 P3HT C11 22 -0.388 12.011
23 HC 1 P3HT H16 23 0.105 1.008
24 HC 1 P3HT H17 24 0.105 1.008
25 HC 1 P3HT H18 25 0.105 1.008
;
[ bonds ]
; ai aj funct c0 c1
1 2 2 0.1730 5.9400e+06
1 6 2 0.1730 5.9400e+06
2 3 2 0.1360 1.0200e+07
3 4 2 0.1430 9.2100e+06
4 5 2 0.1090 1.2300e+07
4 6 2 0.1360 1.0200e+07
3 7 2 0.1520 5.4300e+06
7 8 2 0.1090 1.2300e+07
7 9 2 0.1090 1.2300e+07
7 10 2 0.1530 7.1500e+06
10 11 2 0.1090 1.2300e+07
10 12 2 0.1090 1.2300e+07
10 13 2 0.1530 7.1500e+06
13 14 2 0.1090 1.2300e+07
13 15 2 0.1090 1.2300e+07
13 16 2 0.1530 7.1500e+06
16 17 2 0.1090 1.2300e+07
16 18 2 0.1090 1.2300e+07
16 19 2 0.1530 7.1500e+06
19 20 2 0.1090 1.2300e+07
19 21 2 0.1090 1.2300e+07
19 22 2 0.1530 7.1500e+06
22 23 2 0.1090 1.2300e+07
22 24 2 0.1090 1.2300e+07
22 25 2 0.1090 1.2300e+07
;
[ pairs ]
; ai aj funct ; all 1-4 pairs but the ones excluded in GROMOS itp
1 5 1
2 5 1
2 8 1
2 9 1
2 10 1
3 11 1
3 12 1
3 13 1
4 8 1
4 9 1
4 10 1
5 7 1
7 14 1
7 15 1
7 16 1
8 11 1
8 12 1
8 13 1
9 11 1
9 12 1
9 13 1
10 17 1
10 18 1
10 19 1
11 14 1
11 15 1
11 16 1
12 14 1
12 15 1
12 16 1
13 20 1
13 21 1
13 22 1
14 17 1
14 18 1
14 19 1
15 17 1
15 18 1
15 19 1
16 23 1
16 24 1
16 25 1
17 20 1
17 21 1
17 22 1
18 20 1
18 21 1
18 22 1
20 23 1
20 24 1
20 25 1
21 23 1
21 24 1
21 25 1
;
[ angles ]
; ai aj ak funct angle fc
2 1 6 2 92.8 420.0
1 2 3 2 110.0 530.0
2 3 4 2 111.0 530.0
3 4 5 2 126.0 575.0
3 4 6 2 111.0 530.0
5 4 6 2 126.0 575.0
1 6 4 2 110.0 530.0
2 3 7 2 126.0 640.0
4 3 7 2 126.0 640.0
3 7 8 2 109.5 425.0
3 7 9 2 109.5 425.0
8 7 9 2 109.5 425.0
3 7 10 2 109.5 425.0
8 7 10 2 109.5 425.0
9 7 10 2 109.5 425.0
7 10 11 2 109.5 425.0
7 10 12 2 109.5 425.0
11 10 12 2 109.5 425.0
7 10 13 2 109.5 425.0
11 10 13 2 109.5 425.0
12 10 13 2 109.5 425.0
10 13 14 2 109.5 425.0
10 13 15 2 109.5 425.0
14 13 15 2 109.5 425.0
10 13 16 2 109.5 425.0
14 13 16 2 109.5 425.0
15 13 16 2 109.5 425.0
13 16 17 2 109.5 425.0
13 16 18 2 109.5 425.0
17 16 18 2 109.5 425.0
13 16 19 2 109.5 425.0
17 16 19 2 109.5 425.0
18 16 19 2 109.5 425.0
16 19 20 2 109.5 425.0
16 19 21 2 109.5 425.0
20 19 21 2 109.5 425.0
16 19 22 2 109.5 425.0
20 19 22 2 109.5 425.0
21 19 22 2 109.5 425.0
19 22 23 2 109.5 425.0
19 22 24 2 109.5 425.0
19 22 25 2 109.5 425.0
24 22 25 2 109.5 425.0
23 22 24 2 109.5 425.0
23 22 25 2 109.5 425.0
;
[ dihedrals ]
; ai aj ak al funct c0 c1 c2 c3 c4 c5
1 6 4 3 1 180.0 1.0 6
1 2 3 4 1 180.0 1.0 6
2 1 6 4 1 180.0 1.0 6
2 3 4 6 1 180.0 1.0 6
3 2 1 6 1 180.0 1.0 6
4 3 7 10 1 0.0 1.0 6
3 7 10 13 1 0.0 5.92 3
7 10 13 16 1 0.0 5.92 3
10 13 16 19 1 0.0 5.92 3
13 16 19 22 1 0.0 5.92 3
16 19 22 24 1 0.0 5.92 3
; impropers
5 6 3 4 2 0.0 167.42309
2 4 7 3 2 0.0 167.42309
[ citations ]
P3HT_GROMOS
GROMOS53A5and53A6
polyply