(566l) Type Labels in LAMMPS: Enabling New Capabilities for OpenKIM and REACTER

Type labels are alphanumeric strings assigned to atoms, bonds, angles, etc. to supplement the numeric types that are traditionally used in LAMMPS. The introduction of type labels into LAMMPS helps to streamline several types of common tasks and workflows, and opens up many possibilities for new features. For example, atom types could be assigned labels that match the conventions of a given force field, which means LAMMPS atom types are human readable and compatible with tools that follow the same conventions. Input files are more universal when they use type labels rather than assign arbitrary numbers to interaction types for each simulation. The increased portability of topology files greatly simplifies the task of setting up simulations that require multiple data files or molecule template files. Workflows involving LAMMPS features that require creating multiple files or manipulating interaction types, such as the REACTER protocol, are considerably streamlined once adapted to take advantage of type labels. Type labels enable advanced capabilities within the REACTER protocol, including the automatic assignment of types for new bonded interactions created during reactions. The type labels framework also allows bonded force fields to be supported within the OpenKIM repository. The developers look forward to working with the community so that more molecular modeling tools can take advantage of the type labels framework.