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lammps/tools/msi2lmp/test/reference/naphthalene-class2b.data
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LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class2b
18 atoms
19 bonds
30 angles
44 dihedrals
10 impropers
2 atom types
2 bond types
2 angle types
3 dihedral types
2 improper types
0.064669444 20.064669444 xlo xhi
-20.061369444 -0.061369444 ylo yhi
-20.006684444 -0.006684444 zlo zhi
Masses
1 1.007970 # h
2 12.011150 # cp
Pair Coeffs # lj/class2/coul/long
1 0.0200000000 2.9950000000 # h
2 0.0640000000 4.0100000000 # cp
Bond Coeffs # class2
1 1.0982 372.8251 -803.4526 894.3173 # h-cp
2 1.4170 470.8361 -627.6179 1327.6345 # cp-cp
Angle Coeffs # class2
1 117.9400 35.1558 -12.4682 0.0000 # h-cp-cp
2 118.9000 61.0226 -34.9931 0.0000 # cp-cp-cp
Dihedral Coeffs # class2
1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# h-cp-cp-cp
2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000# h-cp-cp-h
3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000# cp-cp-cp-cp
Improper Coeffs # class2
1 4.8912 0.0000 # h-cp-cp-cp
2 7.1794 0.0000 # cp-cp-cp-cp
BondBond Coeffs
1 1.0795 1.0982 1.4170
2 68.2856 1.4170 1.4170
BondAngle Coeffs
1 24.2183 20.0033 1.0982 1.4170
2 28.8708 28.8708 1.4170 1.4170
AngleAngle Coeffs
1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000
AngleAngleTorsion Coeffs
1 -4.8141 117.9400 118.9000
2 0.3598 117.9400 117.9400
3 0.0000 118.9000 118.9000
EndBondTorsion Coeffs
1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
MiddleBondTorsion Coeffs
1 0.0000 -1.1521 0.0000 1.4170
2 0.0000 4.8228 0.0000 1.4170
3 27.5989 -2.3120 0.0000 1.4170
BondBond13 Coeffs
1 -6.2741 1.0982 1.4170
2 -1.7077 1.0982 1.0982
3 53.0000 1.4170 1.4170
AngleTorsion Coeffs
1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
Atoms # full
1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h
2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # cp
3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # cp
4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # cp
5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # cp
6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # cp
7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # cp
8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h
9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h
10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h
11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # cp
12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # cp
13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # cp
14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # cp
15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h
16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h
17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h
18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h
Bonds
1 1 1 2
2 2 2 3
3 2 2 7
4 2 3 4
5 1 8 3
6 2 4 5
7 1 9 4
8 2 5 6
9 2 5 11
10 2 6 7
11 2 6 14
12 1 10 7
13 2 11 12
14 1 15 11
15 2 12 13
16 1 16 12
17 2 13 14
18 1 17 13
19 1 18 14
Angles
1 1 1 2 3
2 1 1 2 7
3 2 3 2 7
4 2 2 3 4
5 1 8 3 2
6 1 8 3 4
7 2 3 4 5
8 1 9 4 3
9 1 9 4 5
10 2 4 5 6
11 2 4 5 11
12 2 6 5 11
13 2 5 6 7
14 2 5 6 14
15 2 7 6 14
16 2 2 7 6
17 1 10 7 2
18 1 10 7 6
19 2 5 11 12
20 1 15 11 5
21 1 15 11 12
22 2 11 12 13
23 1 16 12 11
24 1 16 12 13
25 2 12 13 14
26 1 17 13 12
27 1 17 13 14
28 2 6 14 13
29 1 18 14 6
30 1 18 14 13
Dihedrals
1 1 1 2 3 4
2 2 1 2 3 8
3 3 7 2 3 4
4 1 8 3 2 7
5 1 1 2 7 6
6 2 1 2 7 10
7 3 3 2 7 6
8 1 10 7 2 3
9 3 2 3 4 5
10 1 9 4 3 2
11 1 8 3 4 5
12 2 8 3 4 9
13 3 3 4 5 6
14 3 3 4 5 11
15 1 9 4 5 6
16 1 9 4 5 11
17 3 4 5 6 7
18 3 4 5 6 14
19 3 11 5 6 7
20 3 11 5 6 14
21 3 4 5 11 12
22 1 15 11 5 4
23 3 6 5 11 12
24 1 15 11 5 6
25 3 5 6 7 2
26 1 10 7 6 5
27 3 14 6 7 2
28 1 10 7 6 14
29 3 5 6 14 13
30 1 18 14 6 5
31 3 7 6 14 13
32 1 18 14 6 7
33 3 5 11 12 13
34 1 16 12 11 5
35 1 15 11 12 13
36 2 15 11 12 16
37 3 11 12 13 14
38 1 17 13 12 11
39 1 16 12 13 14
40 2 16 12 13 17
41 3 12 13 14 6
42 1 18 14 13 12
43 1 17 13 14 6
44 2 17 13 14 18
Impropers
1 1 1 2 3 7
2 1 8 3 4 2
3 1 9 4 5 3
4 2 4 5 6 11
5 2 5 6 7 14
6 1 10 7 6 2
7 1 15 11 12 5
8 1 16 12 13 11
9 1 17 13 14 12
10 1 18 14 13 6
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