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lammps/tools/msi2lmp/test/reference/phen3_cff97-class1.data
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LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for phen3_cff97-class1
23 atoms
23 bonds
39 angles
54 dihedrals
7 impropers
7 atom types
9 bond types
16 angle types
19 dihedral types
3 improper types
-0.983345032 4.119415522 xlo xhi
-6.480008125 2.846019268 ylo yhi
-3.215474367 1.416701555 zlo zhi
Masses
1 14.006700 # n+
2 1.007970 # h+
3 12.011150 # c
4 1.007970 # h
5 12.011150 # c-
6 15.999400 # o-
7 12.011150 # cp
Pair Coeffs # lj/cut/coul/long
1 0.1669999743 3.5012320066 # n+
2 0.0000000000 0.0000000000 # h+
3 0.1599999990 3.4745050026 # c
4 0.0380000011 2.4499714540 # h
5 0.1479999981 3.6170487995 # c-
6 0.2280000124 2.8597848722 # o-
7 0.1479999981 3.6170487995 # cp
Bond Coeffs # harmonic
1 356.5988 1.4700 # n+-c
2 457.4592 1.0260 # n+-h+
3 340.6175 1.1050 # c-h
4 283.0924 1.5200 # c-c-
5 322.7158 1.5260 # c-c
6 540.0000 1.2500 # c--o-
7 283.0924 1.5100 # c-cp
8 480.0000 1.3400 # cp-cp
9 363.4164 1.0800 # h-cp
Angle Coeffs # harmonic
1 41.6000 110.0000 # h+-n+-c
2 36.0000 105.5000 # h+-n+-h+
3 57.3000 109.5000 # n+-c-h
4 50.0000 109.5000 # n+-c-c-
5 50.0000 109.5000 # n+-c-c
6 45.0000 109.5000 # h-c-c-
7 44.4000 110.0000 # c-c-h
8 46.6000 110.5000 # c-c-c-
9 68.0000 120.0000 # c-c--o-
10 145.0000 123.0000 # o--c--o-
11 46.6000 110.5000 # c-c-cp
12 39.5000 106.4000 # h-c-h
13 44.4000 110.0000 # h-c-cp
14 44.2000 120.0000 # c-cp-cp
15 90.0000 120.0000 # cp-cp-cp
16 37.0000 120.0000 # h-cp-cp
Dihedral Coeffs # harmonic
1 0.0889 1 3 # h+-n+-c-h
2 0.0889 1 3 # h+-n+-c-c-
3 0.0889 1 3 # h+-n+-c-c
4 0.0000 1 0 # n+-c-c--o-
5 0.0000 1 0 # h-c-c--o-
6 0.0000 1 0 # c-c-c--o-
7 0.1581 1 3 # n+-c-c-h
8 0.1581 1 3 # n+-c-c-cp
9 0.1581 1 3 # h-c-c-h
10 0.1581 1 3 # h-c-c-cp
11 0.1581 1 3 # h-c-c-c-
12 0.1581 1 3 # c--c-c-cp
13 0.0000 1 2 # c-c-cp-cp
14 0.0000 1 2 # h-c-cp-cp
15 3.0000 -1 2 # c-cp-cp-h
16 3.0000 -1 2 # c-cp-cp-cp
17 3.0000 -1 2 # h-cp-cp-cp
18 3.0000 -1 2 # cp-cp-cp-cp
19 3.0000 -1 2 # h-cp-cp-h
Improper Coeffs # cvff
1 11.6000 -1 2 # c-c--o--o-
2 0.3700 -1 2 # c-cp-cp-cp
3 0.3700 -1 2 # h-cp-cp-cp
Atoms # full
1 1 1 -0.045000 0.109592088 -0.199880913 0.000000478 0 0 0 # n+
2 1 2 0.280000 -0.124733858 -1.202872038 -0.000001981 0 0 0 # h+
3 1 2 0.280000 -0.285811990 0.244572327 0.840843439 0 0 0 # h+
4 1 2 0.280000 -0.285812497 0.244576558 -0.840839982 0 0 0 # h+
5 1 3 -0.078000 1.560634732 -0.038402185 0.000000465 0 0 0 # c
6 1 4 0.053000 1.972637177 -0.500293911 0.916701555 0 0 0 # h
7 1 5 0.297400 1.942531705 1.422506809 0.000000450 0 0 0 # c-
8 1 6 -0.533700 3.187694550 1.672445178 0.000000438 0 0 0 # o-
9 1 6 -0.533700 1.070737839 2.346019268 0.000000449 0 0 0 # o-
10 1 3 -0.106000 2.174581766 -0.718786478 -1.261021852 0 0 0 # c
11 1 4 0.053000 1.839982390 -0.182426706 -2.172762394 0 0 0 # h
12 1 4 0.053000 3.272250891 -0.569177628 -1.261509657 0 0 0 # h
13 1 7 0.000000 1.889680982 -2.218492746 -1.435816169 0 0 0 # cp
14 1 7 -0.130530 0.737977445 -2.629161119 -2.116767168 0 0 0 # cp
15 1 4 0.130530 0.061427273 -1.894254208 -2.533302307 0 0 0 # h
16 1 7 -0.130530 0.424228579 -3.980331659 -2.214080095 0 0 0 # cp
17 1 4 0.130530 -0.483345032 -4.285143852 -2.715474367 0 0 0 # h
18 1 7 -0.130530 1.268485427 -4.931880474 -1.646431088 0 0 0 # cp
19 1 4 0.130530 1.020345688 -5.980008125 -1.718327641 0 0 0 # h
20 1 7 -0.130530 2.423752546 -4.531005859 -0.977356374 0 0 0 # cp
21 1 4 0.130530 3.074717045 -5.268786907 -0.531340718 0 0 0 # h
22 1 7 -0.130530 2.733307123 -3.177516222 -0.869901538 0 0 0 # cp
23 1 4 0.130530 3.619415522 -2.873045444 -0.331384182 0 0 0 # h
Bonds
1 1 1 5
2 2 1 2
3 2 1 3
4 2 1 4
5 3 5 6
6 4 5 7
7 5 5 10
8 6 7 9
9 6 7 8
10 3 10 11
11 3 10 12
12 7 10 13
13 8 13 14
14 8 13 22
15 9 15 14
16 8 14 16
17 9 17 16
18 8 16 18
19 9 19 18
20 8 18 20
21 9 21 20
22 8 20 22
23 9 23 22
Angles
1 1 2 1 5
2 1 3 1 5
3 1 4 1 5
4 2 2 1 3
5 2 2 1 4
6 2 3 1 4
7 3 1 5 6
8 4 1 5 7
9 5 1 5 10
10 6 6 5 7
11 7 10 5 6
12 8 10 5 7
13 9 5 7 9
14 9 5 7 8
15 10 9 7 8
16 7 5 10 11
17 7 5 10 12
18 11 5 10 13
19 12 11 10 12
20 13 11 10 13
21 13 12 10 13
22 14 10 13 14
23 14 10 13 22
24 15 14 13 22
25 16 15 14 13
26 15 13 14 16
27 16 15 14 16
28 16 17 16 14
29 15 14 16 18
30 16 17 16 18
31 16 19 18 16
32 15 16 18 20
33 16 19 18 20
34 16 21 20 18
35 15 18 20 22
36 16 21 20 22
37 16 23 22 20
38 15 20 22 13
39 16 23 22 13
Dihedrals
1 1 2 1 5 6
2 2 2 1 5 7
3 3 2 1 5 10
4 1 3 1 5 6
5 2 3 1 5 7
6 3 3 1 5 10
7 1 4 1 5 6
8 2 4 1 5 7
9 3 4 1 5 10
10 4 1 5 7 9
11 4 1 5 7 8
12 5 6 5 7 9
13 5 6 5 7 8
14 6 10 5 7 9
15 6 10 5 7 8
16 7 1 5 10 11
17 7 1 5 10 12
18 8 1 5 10 13
19 9 6 5 10 11
20 9 6 5 10 12
21 10 6 5 10 13
22 11 11 10 5 7
23 11 12 10 5 7
24 12 7 5 10 13
25 13 5 10 13 14
26 13 5 10 13 22
27 14 11 10 13 14
28 14 11 10 13 22
29 14 12 10 13 14
30 14 12 10 13 22
31 15 10 13 14 15
32 16 10 13 14 16
33 17 15 14 13 22
34 18 22 13 14 16
35 16 10 13 22 20
36 15 10 13 22 23
37 18 14 13 22 20
38 17 23 22 13 14
39 17 17 16 14 13
40 18 13 14 16 18
41 19 15 14 16 17
42 17 15 14 16 18
43 17 19 18 16 14
44 18 14 16 18 20
45 19 17 16 18 19
46 17 17 16 18 20
47 17 21 20 18 16
48 18 16 18 20 22
49 19 19 18 20 21
50 17 19 18 20 22
51 17 23 22 20 18
52 18 18 20 22 13
53 19 21 20 22 23
54 17 21 20 22 13
Impropers
1 1 5 7 9 8
2 2 10 13 14 22
3 3 15 14 13 16
4 3 17 16 14 18
5 3 19 18 16 20
6 3 21 20 18 22
7 3 23 22 20 13
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