forked from lijiext/lammps
231 lines
7.8 KiB
Plaintext
231 lines
7.8 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class2a
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18 atoms
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19 bonds
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30 angles
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44 dihedrals
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10 impropers
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2 atom types
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2 bond types
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2 angle types
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3 dihedral types
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2 improper types
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0.064669444 20.064669444 xlo xhi
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-20.061369444 -0.061369444 ylo yhi
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-20.006684444 -0.006684444 zlo zhi
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Masses
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1 1.007970 # h1
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2 12.011150 # c3a
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Pair Coeffs # lj/class2/coul/long
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1 0.0230000000 2.8780000000 # h1
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2 0.0680000000 3.9150000000 # c3a
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Bond Coeffs # class2
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1 1.0982 372.8251 -803.4526 894.3173 # h1-c3a
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2 1.4170 470.8361 -627.6179 1327.6345 # c3a-c3a
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Angle Coeffs # class2
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1 117.9400 35.1558 -12.4682 0.0000 # h1-c3a-c3a
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2 118.9000 61.0226 -34.9931 0.0000 # c3a-c3a-c3a
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Dihedral Coeffs # class2
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1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# h1-c3a-c3a-c3a
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2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000# h1-c3a-c3a-h1
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3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000# c3a-c3a-c3a-c3a
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Improper Coeffs # class2
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1 4.8912 0.0000 # h1-c3a-c3a-c3a
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2 7.1794 0.0000 # c3a-c3a-c3a-c3a
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BondBond Coeffs
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1 1.0795 1.0982 1.4170
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2 68.2856 1.4170 1.4170
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BondAngle Coeffs
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1 24.2183 20.0033 1.0982 1.4170
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2 28.8708 28.8708 1.4170 1.4170
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AngleAngle Coeffs
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1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
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2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000
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AngleAngleTorsion Coeffs
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1 -4.8141 117.9400 118.9000
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2 0.3598 117.9400 117.9400
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3 0.0000 118.9000 118.9000
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EndBondTorsion Coeffs
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1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
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2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
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3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
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MiddleBondTorsion Coeffs
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1 0.0000 -1.1521 0.0000 1.4170
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2 0.0000 4.8228 0.0000 1.4170
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3 27.5989 -2.3120 0.0000 1.4170
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BondBond13 Coeffs
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1 0.0000 1.0982 1.4170
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2 0.0000 1.0982 1.0982
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3 0.0000 1.4170 1.4170
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AngleTorsion Coeffs
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1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
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2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
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3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
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Atoms # full
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1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h1
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2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # c3a
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3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # c3a
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4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # c3a
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5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # c3a
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6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # c3a
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7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # c3a
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8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h1
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9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h1
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10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h1
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11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # c3a
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12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # c3a
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13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # c3a
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14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # c3a
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15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h1
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16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h1
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17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h1
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18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h1
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Bonds
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1 1 1 2
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2 2 2 3
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3 2 2 7
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4 2 3 4
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5 1 8 3
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6 2 4 5
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7 1 9 4
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8 2 5 6
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9 2 5 11
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10 2 6 7
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11 2 6 14
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12 1 10 7
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13 2 11 12
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14 1 15 11
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15 2 12 13
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16 1 16 12
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17 2 13 14
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18 1 17 13
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19 1 18 14
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Angles
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1 1 1 2 3
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2 1 1 2 7
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3 2 3 2 7
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4 2 2 3 4
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5 1 8 3 2
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6 1 8 3 4
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7 2 3 4 5
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8 1 9 4 3
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9 1 9 4 5
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10 2 4 5 6
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11 2 4 5 11
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12 2 6 5 11
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13 2 5 6 7
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14 2 5 6 14
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15 2 7 6 14
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16 2 2 7 6
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17 1 10 7 2
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18 1 10 7 6
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19 2 5 11 12
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20 1 15 11 5
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21 1 15 11 12
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22 2 11 12 13
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23 1 16 12 11
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24 1 16 12 13
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25 2 12 13 14
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26 1 17 13 12
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27 1 17 13 14
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28 2 6 14 13
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29 1 18 14 6
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30 1 18 14 13
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Dihedrals
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1 1 1 2 3 4
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2 2 1 2 3 8
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3 3 7 2 3 4
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4 1 8 3 2 7
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5 1 1 2 7 6
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6 2 1 2 7 10
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7 3 3 2 7 6
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8 1 10 7 2 3
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9 3 2 3 4 5
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10 1 9 4 3 2
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11 1 8 3 4 5
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12 2 8 3 4 9
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13 3 3 4 5 6
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14 3 3 4 5 11
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15 1 9 4 5 6
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16 1 9 4 5 11
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17 3 4 5 6 7
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18 3 4 5 6 14
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19 3 11 5 6 7
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20 3 11 5 6 14
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21 3 4 5 11 12
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22 1 15 11 5 4
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23 3 6 5 11 12
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24 1 15 11 5 6
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25 3 5 6 7 2
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26 1 10 7 6 5
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27 3 14 6 7 2
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28 1 10 7 6 14
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29 3 5 6 14 13
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30 1 18 14 6 5
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31 3 7 6 14 13
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32 1 18 14 6 7
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33 3 5 11 12 13
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34 1 16 12 11 5
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35 1 15 11 12 13
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36 2 15 11 12 16
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37 3 11 12 13 14
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38 1 17 13 12 11
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39 1 16 12 13 14
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40 2 16 12 13 17
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41 3 12 13 14 6
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42 1 18 14 13 12
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43 1 17 13 14 6
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44 2 17 13 14 18
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Impropers
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1 1 1 2 3 7
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2 1 8 3 4 2
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3 1 9 4 5 3
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4 2 4 5 6 11
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5 2 5 6 7 14
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6 1 10 7 6 2
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7 1 15 11 12 5
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8 1 16 12 13 11
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9 1 17 13 14 12
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10 1 18 14 13 6
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