forked from lijiext/lammps
142 lines
3.7 KiB
Plaintext
142 lines
3.7 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-class2b
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8 atoms
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7 bonds
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12 angles
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9 dihedrals
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8 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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1 dihedral types
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2 improper types
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0.214545000 10.214545000 xlo xhi
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0.114180000 10.114180000 ylo yhi
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-10.000145000 -0.000145000 zlo zhi
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Masses
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1 12.011150 # c
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2 1.007970 # h
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Pair Coeffs # lj/class2/coul/long
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1 0.0540000000 4.0100000000 # c
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2 0.0200000000 2.9950000000 # h
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Bond Coeffs # class2
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1 1.5300 299.6700 -501.7700 679.8100 # c-c
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2 1.1010 345.0000 -691.8900 844.6000 # c-h
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Angle Coeffs # class2
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1 110.7700 41.4530 -10.6040 5.1290 # c-c-h
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2 107.6600 39.6410 -12.9210 -2.4318 # h-c-h
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Dihedral Coeffs # class2
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1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# h-c-c-h
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Improper Coeffs # class2
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1 0.0000 0.0000
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2 0.0000 0.0000
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BondBond Coeffs
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1 3.3872 1.5300 1.1010
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2 5.3316 1.1010 1.1010
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BondAngle Coeffs
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1 20.7540 11.4210 1.5300 1.1010
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2 18.1030 18.1030 1.1010 1.1010
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AngleAngle Coeffs
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1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
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2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600
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AngleAngleTorsion Coeffs
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1 -12.5640 110.7700 110.7700
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EndBondTorsion Coeffs
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1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
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MiddleBondTorsion Coeffs
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1 -14.2610 -0.5322 -0.4864 1.5300
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BondBond13 Coeffs
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1 0.0000 1.1010 1.1010
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AngleTorsion Coeffs
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1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
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Atoms # full
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1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 0 0 0 # c
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2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 0 0 0 # c
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3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 0 0 0 # h
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4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 0 0 0 # h
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5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 0 0 0 # h
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6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 0 0 0 # h
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7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 0 0 0 # h
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8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 0 0 0 # h
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Bonds
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1 1 1 2
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2 2 1 3
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3 2 1 4
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4 2 1 5
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5 2 2 6
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6 2 2 7
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7 2 2 8
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Angles
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1 1 2 1 3
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2 1 2 1 4
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3 1 2 1 5
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4 2 3 1 4
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5 2 3 1 5
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6 2 4 1 5
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7 1 1 2 6
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8 1 1 2 7
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9 1 1 2 8
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10 2 6 2 7
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11 2 6 2 8
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12 2 7 2 8
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Dihedrals
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1 1 3 1 2 6
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2 1 3 1 2 7
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3 1 3 1 2 8
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4 1 4 1 2 6
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5 1 4 1 2 7
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6 1 4 1 2 8
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7 1 5 1 2 6
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8 1 5 1 2 7
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9 1 5 1 2 8
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Impropers
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1 1 2 1 3 4
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2 1 2 1 3 5
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3 1 2 1 4 5
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4 2 3 1 4 5
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5 1 1 2 6 7
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6 1 1 2 6 8
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7 1 1 2 7 8
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8 2 6 2 7 8
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