[lammps-users] VERY new to LAMMPS

I am a VERY new LAMMPS user. After many attempts to get a very simple TIP3P water simulation to run, the recurring error is:

ERROR: Incorrect args for bond coefficients

After checking and rechecking the LAMMPS documentation, no solution has been found. Attached is the input script. Thank you.

Best Regards,

in.water1 (1.24 KB)

You have to define the topology of the bonds (what atoms
are bonded to what atoms) for each water molecule.
In LAMMPS , this is done in a data file, and cannot
be done in your input script. See the examples/peptide/in.peptide
and data.peptide files for a system that contains TIP3P water.
(and a peptide).

The data file also defines how many bond types you
have, which is why you are getting the error (you have none,
so cannot use the bond_coeff command).