50 lines
1.0 KiB
Plaintext
50 lines
1.0 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for water-class1
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3 atoms
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2 bonds
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1 angles
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0 dihedrals
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0 impropers
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2 atom types
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1 bond types
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1 angle types
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-0.333333333 9.666666667 xlo xhi
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-0.333333333 9.666666667 ylo yhi
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0.000000000 10.000000000 zlo zhi
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Masses
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1 15.999400 # otip
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2 1.007970 # htip
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Pair Coeffs # lj/cut/coul/long
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1 0.1520725945 3.1506561105 # otip
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2 0.0000000000 0.0000000000 # htip
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Bond Coeffs # harmonic
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1 540.6336 0.9570 # otip-htip
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Angle Coeffs # harmonic
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1 50.0000 104.5200 # htip-otip-htip
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Atoms # full
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1 1 1 -0.834000 5.000000000 5.000000000 5.000000000 0 0 0 # otip
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2 1 2 0.417000 4.000000000 5.000000000 5.000000000 0 0 0 # htip
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3 1 2 0.417000 5.000000000 4.000000000 5.000000000 0 0 0 # htip
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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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Angles
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1 1 2 1 3
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