64 lines
1.5 KiB
Plaintext
64 lines
1.5 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for h2-h2o-class2b
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5 atoms
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3 bonds
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1 angles
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0 dihedrals
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0 impropers
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3 atom types
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2 bond types
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1 angle types
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-0.200000000 9.800000000 xlo xhi
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-0.200000000 9.800000000 ylo yhi
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-0.500000000 9.500000000 zlo zhi
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Masses
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1 15.999400 # o*
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2 1.007970 # h*
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3 1.007970 # h
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Pair Coeffs # lj/class2/coul/long
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1 0.2740000000 3.6080000000 # o*
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2 0.0130000000 1.0980000000 # h*
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3 0.0200000000 2.9950000000 # h
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Bond Coeffs # class2
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1 0.9700 563.2800 -1428.2200 1902.1200 # o*-h*
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2 0.7414 414.0000 0.0000 0.0000 # h-h
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Angle Coeffs # class2
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1 103.7000 49.8400 -11.6000 -8.0000 # h*-o*-h*
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BondBond Coeffs
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1 -9.5000 0.9700 0.9700
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BondAngle Coeffs
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1 22.3500 22.3500 0.9700 0.9700
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Atoms # full
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1 2 1 -0.834000 5.000000000 5.000000000 2.500000000 0 0 0 # o*
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2 2 2 0.417000 4.000000000 5.000000000 2.500000000 0 0 0 # h*
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3 2 2 0.417000 5.000000000 4.000000000 2.500000000 0 0 0 # h*
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4 1 3 0.000000 4.600000000 5.000000000 7.500000000 0 0 0 # h
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5 1 3 0.000000 5.400000000 5.000000000 7.500000000 0 0 0 # h
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Bonds
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1 1 1 2
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2 1 1 3
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3 2 4 5
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Angles
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1 1 2 1 3
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