URE Experience - LAMMPS Data File Generator Tool Demo
Carlos Miguel Patiño - Purdue University
A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE (Undergraduate Research Experience) program. The LAMMPS Data-File Generator tool can be found on nanoHUB at: https://nanohub.org/tools/struc2lammpsdf
The LAMMPS Data-File Generator tool accepts OpenBabel formats and uses atom radii (scaled) to estimate the bond length between two atoms, so the scaling parameter will impact bond recognition performed using LAMMPS. The tool identifies the atom types in the structure according to the force field and the bonded parameters such as bonds, angles and dihedrals: types and coefficients for the energy expression used in the force field. Non-bonded parameters are also included in the data file.
This presentation and related download can be found on nanoHUB at: https://nanohub.org/resources/36036