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;
; from https://github.com/agiliopadua/ilff
; J.N. Canongia Lopes, A.A.H. Pádua, Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions, The Journal of Physical Chemistry B. 108 (2004) 16893–16898.
;
[ moleculetype ]
; name nrexcl
Am 3
[ atoms ]
; nr type resnr residu atom cgnr charge
1 N4 1 N11 N 1 0.120000
2 C1A 1 N11 C1 2 -0.170000
3 C1A 1 N11 C2 3 -0.170000
4 C1 1 N11 C3 4 -0.170000
5 C1 1 N11 C4 5 -0.170000
6 H1 1 N11 H1 6 0.130000
7 H1 1 N11 H2 7 0.130000
8 H1 1 N11 H3 8 0.130000
9 H1 1 N11 H4 9 0.130000
10 H1 1 N11 H5 10 0.130000
11 H1 1 N11 H6 11 0.130000
12 H1 1 N11 H7 12 0.130000
13 H1 1 N11 H8 13 0.130000
14 H1 1 N11 H9 14 0.130000
15 H1 1 N11 H10 15 0.130000
16 C2 1 N11 C5 16 0.010000
17 C2 1 N11 C6 17 0.010000
18 HC 1 N11 H11 18 0.060000
19 HC 1 N11 H12 19 0.060000
20 HC 1 N11 H13 20 0.060000
21 HC 1 N11 H14 21 0.060000
22 CS 1 N11 C7 22 -0.120000
23 CS 1 N11 C8 23 -0.120000
24 HC 1 N11 H15 24 0.060000
25 HC 1 N11 H16 25 0.060000
26 HC 1 N11 H17 26 0.060000
27 HC 1 N11 H18 27 0.060000
28 CT 1 N11 C9 28 -0.180000
29 CT 1 N11 C10 29 -0.180000
30 HC 1 N11 H19 30 0.060000
31 HC 1 N11 H20 31 0.060000
32 HC 1 N11 H21 32 0.060000
33 HC 1 N11 H22 33 0.060000
34 HC 1 N11 H23 34 0.060000
35 HC 1 N11 H24 35 0.060000
[ bonds ]
; ai aj func b0 kb
1 2 1 0.14480 319660
1 3 1 0.14480 319660
1 4 1 0.14480 319660
1 5 1 0.14480 319660
4 16 1 0.15290 224200
5 17 1 0.15290 224200
16 22 1 0.15290 224200
17 23 1 0.15290 224200
22 28 1 0.15290 224200
23 29 1 0.15290 224200
1 2 1 0.10900 284500 ; C1 H1
1 3 1 0.10900 284500 ; C1 H1
1 4 1 0.10900 284500 ; C1 H1
1 5 1 0.10900 284500 ; C1 H1
2 6 1 0.10900 284500 ; C1 H1
2 10 1 0.10900 284500 ; C1 H1
2 15 1 0.10900 284500 ; C1 H1
3 7 1 0.10900 284500 ; C1 H1
3 8 1 0.10900 284500 ; C1 H1
3 14 1 0.10900 284500 ; C1 H1
4 9 1 0.10900 284500 ; C1 H1
4 11 1 0.10900 284500 ; C1 H1
4 16 1 0.10900 284500 ; C1 H1
5 12 1 0.10900 284500 ; C1 H1
5 13 1 0.10900 284500 ; C1 H1
5 17 1 0.10900 284500 ; C1 H1
16 18 1 0.10900 284500 ; C1 H1
16 20 1 0.10900 284500 ; C1 H1
16 22 1 0.10900 284500 ; C1 H1
17 19 1 0.10900 284500 ; C1 H1
17 21 1 0.10900 284500 ; C1 H1
17 23 1 0.10900 284500 ; C1 H1
22 24 1 0.10900 284500 ; C1 H1
22 26 1 0.10900 284500 ; C1 H1
22 28 1 0.10900 284500 ; C1 H1
23 25 1 0.10900 284500 ; C1 H1
23 27 1 0.10900 284500 ; C1 H1
23 29 1 0.10900 284500 ; C1 H1
28 30 1 0.10900 284500 ; C1 H1
28 31 1 0.10900 284500 ; C1 H1
28 34 1 0.10900 284500 ; C1 H1
29 32 1 0.10900 284500 ; C1 H1
29 33 1 0.10900 284500 ; C1 H1
29 35 1 0.10900 284500 ; C1 H1
[ angles ]
; ai aj ak func th0 cth
2 1 3 1 107.200 433.500
2 1 4 1 107.200 433.500
2 1 5 1 107.200 433.500
3 1 4 1 107.200 433.500
3 1 5 1 107.200 433.500
4 1 5 1 107.200 433.500
1 2 6 1 109.500 292.900
1 2 10 1 109.500 292.900
1 2 15 1 109.500 292.900
6 2 10 1 107.800 276.100
6 2 15 1 107.800 276.100
10 2 15 1 107.800 276.100
1 3 7 1 109.500 292.900
1 3 8 1 109.500 292.900
1 3 14 1 109.500 292.900
7 3 8 1 107.800 276.100
7 3 14 1 107.800 276.100
8 3 14 1 107.800 276.100
1 4 9 1 109.500 292.900
1 4 11 1 109.500 292.900
1 4 16 1 109.500 470.300
9 4 11 1 107.800 276.100
9 4 16 1 110.700 313.800
11 4 16 1 110.700 313.800
1 5 12 1 109.500 292.900
1 5 13 1 109.500 292.900
1 5 17 1 109.500 470.300
12 5 13 1 107.800 276.100
12 5 17 1 110.700 313.800
13 5 17 1 110.700 313.800
4 16 18 1 110.700 313.800
4 16 20 1 110.700 313.800
4 16 22 1 112.700 488.300
18 16 20 1 107.800 276.100
18 16 22 1 110.700 313.800
20 16 22 1 110.700 313.800
5 17 19 1 110.700 313.800
5 17 21 1 110.700 313.800
5 17 23 1 112.700 488.300
19 17 21 1 107.800 276.100
19 17 23 1 110.700 313.800
21 17 23 1 110.700 313.800
16 22 24 1 110.700 313.800
16 22 26 1 110.700 313.800
16 22 28 1 112.700 488.300
24 22 26 1 107.800 276.100
24 22 28 1 110.700 313.800
26 22 28 1 110.700 313.800
17 23 25 1 110.700 313.800
17 23 27 1 110.700 313.800
17 23 29 1 112.700 488.300
25 23 27 1 107.800 276.100
25 23 29 1 110.700 313.800
27 23 29 1 110.700 313.800
22 28 30 1 110.700 313.800
22 28 31 1 110.700 313.800
22 28 34 1 110.700 313.800
30 28 31 1 107.800 276.100
30 28 34 1 107.800 276.100
31 28 34 1 107.800 276.100
23 29 32 1 110.700 313.800
23 29 33 1 110.700 313.800
23 29 35 1 110.700 313.800
32 29 33 1 107.800 276.100
32 29 35 1 107.800 276.100
33 29 35 1 107.800 276.100
[ dihedrals ]
; ai aj ak al func coefficients
3 1 2 6 5 0.00000 0.00000 2.34300 0.00000
3 1 2 10 5 0.00000 0.00000 2.34300 0.00000
3 1 2 15 5 0.00000 0.00000 2.34300 0.00000
4 1 2 6 5 0.00000 0.00000 2.34300 0.00000
4 1 2 10 5 0.00000 0.00000 2.34300 0.00000
4 1 2 15 5 0.00000 0.00000 2.34300 0.00000
5 1 2 6 5 0.00000 0.00000 2.34300 0.00000
5 1 2 10 5 0.00000 0.00000 2.34300 0.00000
5 1 2 15 5 0.00000 0.00000 2.34300 0.00000
2 1 3 7 5 0.00000 0.00000 2.34300 0.00000
2 1 3 8 5 0.00000 0.00000 2.34300 0.00000
2 1 3 14 5 0.00000 0.00000 2.34300 0.00000
4 1 3 7 5 0.00000 0.00000 2.34300 0.00000
4 1 3 8 5 0.00000 0.00000 2.34300 0.00000
4 1 3 14 5 0.00000 0.00000 2.34300 0.00000
5 1 3 7 5 0.00000 0.00000 2.34300 0.00000
5 1 3 8 5 0.00000 0.00000 2.34300 0.00000
5 1 3 14 5 0.00000 0.00000 2.34300 0.00000
2 1 4 9 5 0.00000 0.00000 2.34300 0.00000
2 1 4 11 5 0.00000 0.00000 2.34300 0.00000
2 1 4 16 5 1.74050 -0.53560 2.90790 0.00000
3 1 4 9 5 0.00000 0.00000 2.34300 0.00000
3 1 4 11 5 0.00000 0.00000 2.34300 0.00000
3 1 4 16 5 1.74050 -0.53560 2.90790 0.00000
5 1 4 9 5 0.00000 0.00000 2.34300 0.00000
5 1 4 11 5 0.00000 0.00000 2.34300 0.00000
5 1 4 16 5 1.74050 -0.53560 2.90790 0.00000
2 1 5 12 5 0.00000 0.00000 2.34300 0.00000
2 1 5 13 5 0.00000 0.00000 2.34300 0.00000
2 1 5 17 5 1.74050 -0.53560 2.90790 0.00000
3 1 5 12 5 0.00000 0.00000 2.34300 0.00000
3 1 5 13 5 0.00000 0.00000 2.34300 0.00000
3 1 5 17 5 1.74050 -0.53560 2.90790 0.00000
4 1 5 12 5 0.00000 0.00000 2.34300 0.00000
4 1 5 13 5 0.00000 0.00000 2.34300 0.00000
4 1 5 17 5 1.74050 -0.53560 2.90790 0.00000
1 4 16 18 5 -4.23840 -2.96650 1.97900 0.00000
1 4 16 20 5 -4.23840 -2.96650 1.97900 0.00000
1 4 16 22 5 10.00810 -2.82000 2.30120 0.00000
9 4 16 18 5 0.00000 0.00000 1.25520 0.00000
9 4 16 20 5 0.00000 0.00000 1.25520 0.00000
9 4 16 22 5 0.00000 0.00000 1.25520 0.00000
11 4 16 18 5 0.00000 0.00000 1.25520 0.00000
11 4 16 20 5 0.00000 0.00000 1.25520 0.00000
11 4 16 22 5 0.00000 0.00000 1.25520 0.00000
1 5 17 19 5 -4.23840 -2.96650 1.97900 0.00000
1 5 17 21 5 -4.23840 -2.96650 1.97900 0.00000
1 5 17 23 5 10.00810 -2.82000 2.30120 0.00000
12 5 17 19 5 0.00000 0.00000 1.25520 0.00000
12 5 17 21 5 0.00000 0.00000 1.25520 0.00000
12 5 17 23 5 0.00000 0.00000 1.25520 0.00000
13 5 17 19 5 0.00000 0.00000 1.25520 0.00000
13 5 17 21 5 0.00000 0.00000 1.25520 0.00000
13 5 17 23 5 0.00000 0.00000 1.25520 0.00000
4 16 22 24 5 0.00000 0.00000 1.25520 0.00000
4 16 22 26 5 0.00000 0.00000 1.25520 0.00000
4 16 22 28 5 5.43920 -0.20920 0.83680 0.00000
18 16 22 24 5 0.00000 0.00000 1.25520 0.00000
18 16 22 26 5 0.00000 0.00000 1.25520 0.00000
18 16 22 28 5 0.00000 0.00000 1.25520 0.00000
20 16 22 24 5 0.00000 0.00000 1.25520 0.00000
20 16 22 26 5 0.00000 0.00000 1.25520 0.00000
20 16 22 28 5 0.00000 0.00000 1.25520 0.00000
5 17 23 25 5 0.00000 0.00000 1.25520 0.00000
5 17 23 27 5 0.00000 0.00000 1.25520 0.00000
5 17 23 29 5 5.43920 -0.20920 0.83680 0.00000
19 17 23 25 5 0.00000 0.00000 1.25520 0.00000
19 17 23 27 5 0.00000 0.00000 1.25520 0.00000
19 17 23 29 5 0.00000 0.00000 1.25520 0.00000
21 17 23 25 5 0.00000 0.00000 1.25520 0.00000
21 17 23 27 5 0.00000 0.00000 1.25520 0.00000
21 17 23 29 5 0.00000 0.00000 1.25520 0.00000
16 22 28 30 5 0.00000 0.00000 1.25520 0.00000
16 22 28 31 5 0.00000 0.00000 1.25520 0.00000
16 22 28 34 5 0.00000 0.00000 1.25520 0.00000
24 22 28 30 5 0.00000 0.00000 1.25520 0.00000
24 22 28 31 5 0.00000 0.00000 1.25520 0.00000
24 22 28 34 5 0.00000 0.00000 1.25520 0.00000
26 22 28 30 5 0.00000 0.00000 1.25520 0.00000
26 22 28 31 5 0.00000 0.00000 1.25520 0.00000
26 22 28 34 5 0.00000 0.00000 1.25520 0.00000
17 23 29 32 5 0.00000 0.00000 1.25520 0.00000
17 23 29 33 5 0.00000 0.00000 1.25520 0.00000
17 23 29 35 5 0.00000 0.00000 1.25520 0.00000
25 23 29 32 5 0.00000 0.00000 1.25520 0.00000
25 23 29 33 5 0.00000 0.00000 1.25520 0.00000
25 23 29 35 5 0.00000 0.00000 1.25520 0.00000
27 23 29 32 5 0.00000 0.00000 1.25520 0.00000
27 23 29 33 5 0.00000 0.00000 1.25520 0.00000
27 23 29 35 5 0.00000 0.00000 1.25520 0.00000