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