benzene-class1.data

LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for benzene-class1

     12 atoms
     12 bonds
     18 angles
     24 dihedrals
      6 impropers

   2 atom types
   2 bond types
   2 angle types
   3 dihedral types
   1 improper types

    -0.014180000     9.985820000 xlo xhi
    -0.000000000    10.000000000 ylo yhi
   -10.000000000     0.000000000 zlo zhi

Masses

   1   1.007970 # h
   2  12.011150 # cp

Pair Coeffs # lj/cut/coul/long

   1   0.0380000011   2.4499714540 # h
   2   0.1479999981   3.6170487995 # cp

Bond Coeffs # harmonic

   1   363.4164     1.0800 # h-cp
   2   480.0000     1.3400 # cp-cp

Angle Coeffs # harmonic

   1    37.0000   120.0000 # h-cp-cp
   2    90.0000   120.0000 # cp-cp-cp

Dihedral Coeffs # harmonic

  1     3.0000  -1   2 # h-cp-cp-cp
  2     3.0000  -1   2 # h-cp-cp-h
  3     3.0000  -1   2 # cp-cp-cp-cp

Improper Coeffs # cvff

    1     0.3700  -1   2 # h-cp-cp-cp

Atoms # full

      1      1   1  0.102000     2.500000000     5.000000000    -5.000000000   0   0   0 # h
      2      1   2 -0.102000     3.594720000     5.000000000    -5.000000000   0   0   0 # cp
      3      1   2 -0.102000     4.290270000     6.204730000    -5.000000000   0   0   0 # cp
      4      1   2 -0.102000     5.681370000     6.204730000    -5.000000000   0   0   0 # cp
      5      1   2 -0.102000     6.376920000     5.000000000    -5.000000000   0   0   0 # cp
      6      1   2 -0.102000     5.681370000     3.795270000    -5.000000000   0   0   0 # cp
      7      1   2 -0.102000     4.290270000     3.795270000    -5.000000000   0   0   0 # cp
      8      1   1  0.102000     7.471640000     5.000000000    -5.000000000   0   0   0 # h
      9      1   1  0.102000     3.742910000     7.152785000    -5.000000000   0   0   0 # h
     10      1   1  0.102000     6.228730000     7.152785000    -5.000000000   0   0   0 # h
     11      1   1  0.102000     6.228730000     2.847215000    -5.000000000   0   0   0 # h
     12      1   1  0.102000     3.742910000     2.847215000    -5.000000000   0   0   0 # h

Bonds

     1   1      1      2
     2   2      2      3
     3   2      2      7
     4   2      3      4
     5   1      9      3
     6   2      4      5
     7   1     10      4
     8   1      8      5
     9   2      5      6
    10   2      6      7
    11   1     11      6
    12   1     12      7

Angles

     1   1      1      2      3
     2   1      1      2      7
     3   2      3      2      7
     4   2      2      3      4
     5   1      9      3      2
     6   1      9      3      4
     7   2      3      4      5
     8   1     10      4      3
     9   1     10      4      5
    10   1      8      5      4
    11   2      4      5      6
    12   1      8      5      6
    13   2      5      6      7
    14   1     11      6      5
    15   1     11      6      7
    16   2      2      7      6
    17   1     12      7      2
    18   1     12      7      6

Dihedrals

     1   1      1      2      3      4
     2   2      1      2      3      9
     3   3      7      2      3      4
     4   1      9      3      2      7
     5   1      1      2      7      6
     6   2      1      2      7     12
     7   3      3      2      7      6
     8   1     12      7      2      3
     9   3      2      3      4      5
    10   1     10      4      3      2
    11   1      9      3      4      5
    12   2      9      3      4     10
    13   1      8      5      4      3
    14   3      3      4      5      6
    15   2     10      4      5      8
    16   1     10      4      5      6
    17   3      4      5      6      7
    18   1     11      6      5      4
    19   1      8      5      6      7
    20   2      8      5      6     11
    21   3      5      6      7      2
    22   1     12      7      6      5
    23   1     11      6      7      2
    24   2     11      6      7     12

Impropers

     1   1      1      2      3      7 
     2   1      9      3      4      2 
     3   1     10      4      5      3 
     4   1      8      5      4      6 
     5   1     11      6      7      5 
     6   1     12      7      6      2