forked from lijiext/lammps
90 lines
2.4 KiB
Plaintext
90 lines
2.4 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-oplsaa
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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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0 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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-5.000000000 5.000000000 xlo xhi
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-5.000000000 5.000000000 ylo yhi
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-5.000000000 5.000000000 zlo zhi
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Masses
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1 12.011150 # CT
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2 1.007970 # HC
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Pair Coeffs # lj/cut/coul/long
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1 0.0659999660 3.5000001502 # CT
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2 0.0300002576 2.4999982005 # HC
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Bond Coeffs # harmonic
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1 268.0000 1.5290 # CT-CT
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2 340.0000 1.0900 # CT-HC
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Angle Coeffs # harmonic
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1 37.5000 110.7000 # CT-CT-HC
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2 33.0000 107.8000 # HC-CT-HC
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Dihedral Coeffs # opls
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1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC
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Atoms # full
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1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1 # CT
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2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0 # CT
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3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1 # HC
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4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1 # HC
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5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0 # HC
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6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0 # HC
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7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0 # HC
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8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1 # HC
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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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