about united-atom model

LAMMPS LAMMPS Mailing List Mirror
1

Hi all,

I want to model polymer chain using united-atom model in LAMMPS, but I cannot find any information about the settings of united-atom model in MANUAL. Can anyone help me how to set united-atom model in LAMMPS, which potentials I should choose.

Best regards,

MC

2

Hi all,

I want to model polymer chain using united-atom model in LAMMPS, but I
cannot find any information about the settings of united-atom model in
MANUAL. Can anyone help me how to set united-atom model in LAMMPS, which
potentials I should choose.

LAMMPS is a "simulation engine", i.e. it provides the implementation
of the potential's functional form, but those functional forms are not
bound to any specific model (e.g. your united atom polymer).

what parameters you want to use, is a matter of looking them up in
the relevant literature. the LAMMPS manual is no replacement for that.
it only documents the technical side. the science is up to you.

cheers,
    axel.