LUNAR: Automated input generation and analysis for reactive LAMMPS simulations input and output files

Generating molecular models for the LAMMPS molecular dynamics (MD) simulation software package is a difficult task and is an impediment to the more widespread and efficient use of MD in materials design and development. Fixed-bond force fields generally require manual assignment of atom types, bonded interactions, charges, and simulation domain sizes. A new LAMMPS pre- and post-processing toolkit (LUNAR) is presented that efficiently builds molecular systems for LAMMPS. LUNAR automatically assigns atom types, generates bonded interactions, assigns charges, and provides initial configuration methods to generate large molecular systems. LUNAR can also incorporate chemical reactivity into simulations using fixed-bond force fields by facilitating the use of the REACTER protocol. Additionally, LUNAR provides post-processing for free volume calculations, cure characterization calculations, and property predictions from LAMMPS thermodynamic outputs. LUNAR has been validated via building and si..., The data was collected using LAMMPS version April 7th, 2022, , # LUNAR: Automated Input Generation and Analysis for Reactive LAMMPS Simulations Input and Output files

[https://doi.org/10.5061/dryad.h18931zv1](https://doi.org/10.5061/dryad.h18931zv1)

This dataset contains all LAMMPS output data files generated during the benchmarking of the LUNAR software.

## Description of the data and file structure

The naming of the files should provide enough guidance on what each file is. Here are a few notes about the naming convention:

* The \"pxld\" stands for percent crosslinked where the trailing number is the crosslinking percent (i.e. \"pxld_10\", means 10% crosslinked).
* The \"replicate\" stands for the replicate identifier (i.e. \"replicate_1\", means it is replicate 1 from the manuscript).
* The \"initial_configuration\" means this file was input to LAMMPS to start the first MD simulation with LAMMPS.
* All \".data\" file extensions are LAMMPS data files
* All \".script\" extensions are LAMMPS input files
* All \".lmpmol\" extensions are LAMMPS mole...