forked from lijiext/lammps
56 lines
1.3 KiB
Plaintext
56 lines
1.3 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for h2-h2o-class1
|
|
|
|
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 10.500000000 zlo zhi
|
|
|
|
Masses
|
|
|
|
1 1.007970 # h
|
|
2 15.999400 # otip
|
|
3 1.007970 # htip
|
|
|
|
Pair Coeffs # lj/cut/coul/long
|
|
|
|
1 0.0380000011 2.4499714540 # h
|
|
2 0.1520725945 3.1506561105 # otip
|
|
3 0.0000000000 0.0000000000 # htip
|
|
|
|
Bond Coeffs # harmonic
|
|
|
|
1 398.7500 0.7461 # h-h
|
|
2 540.6336 0.9570 # otip-htip
|
|
|
|
Angle Coeffs # harmonic
|
|
|
|
1 50.0000 104.5200 # htip-otip-htip
|
|
|
|
Atoms # full
|
|
|
|
1 1 1 0.000000 4.600000000 5.000000000 2.500000000 0 0 0 # h
|
|
2 1 1 0.000000 5.400000000 5.000000000 2.500000000 0 0 0 # h
|
|
3 2 2 -0.834000 5.000000000 5.000000000 7.500000000 0 0 0 # otip
|
|
4 2 3 0.417000 4.000000000 5.000000000 7.500000000 0 0 0 # htip
|
|
5 2 3 0.417000 5.000000000 4.000000000 7.500000000 0 0 0 # htip
|
|
|
|
Bonds
|
|
|
|
1 1 1 2
|
|
2 2 3 4
|
|
3 2 3 5
|
|
|
|
Angles
|
|
|
|
1 1 4 3 5
|
|
|