Author Topic: Writing LAMMPS data file  (Read 840 times)

dekoning

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Writing LAMMPS data file
« on: December 08, 2016, 12:53:52 PM »
I' trying to write a lammps data file of a water system, which requires information on the number of bonds, bond angles,
bond topology. The file should begin with the information below. Is it possible to export data in this format using Ovito? I've tried several lammps data formats but none of them produces the desired output.

Water or ice system -- ready for LAMMPS

       49278  atoms
       32852  bonds
       16426  angles
           0  dihedrals
           0  impropers
           2  atom types
           1  bond types
           1  angle types
           0  dihedral types
           0  improper types
  -1.0199900000000000        162.01200000000000       xlo xhi
 -0.85399899999999995        165.68400000000000       ylo yhi
 -1.00000000000000000        21.000000000000000       zlo zhi

 Masses

           1   15.999400
           2   1.0079401

 Atoms

           1           1           1  -1.1794000000000000       0.95439302900000000        4.0402598400000000       8.39004517000000033E-002
           4           2           1  -1.1794000000000000        5.8201699299999996        3.8705799600000002       2.86998748999999984E-002
           7           3           1  -1.1794000000000000        9.3335199400000004        1.3312100200000001       0.36179924000000002

Alexander Stukowski

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Re: Writing LAMMPS data file
« Reply #1 on: December 08, 2016, 08:24:09 PM »
No, I'm sorry, but OVITO's internal data model doesn't support "bond angles" (and other non-visual information used by the LAMMPS code). There is no way for OVITO to produce a LAMMPS data file like that.

Reading such files with OVITO should be possible though, and bonds and bond types are supported by the data model.
« Last Edit: December 08, 2016, 08:26:18 PM by Alexander Stukowski »