A lightweight Python utility to convert LAMMPS structures into GROMACS .gro format. The tool includes residue naming support to improve topology handling and interoperability between simulation workflows. Designed for simplicity, reproducibility, and ease of integration into existing molecular-dynamics pipelines.
Link:
https://github.com/askforarun/lammps_to_gro
Contact person (name and email address):
Dr. Arun Srikanth Sridhar
a.sridhar@hw.ac.uk (or askforarun@gmail.com)
How the work has been tested/reviewed:
Tested on representative molecular-dynamics systems generated in LAMMPS and validated by successfully loading the resulting .gro files and .top files in GROMACS workflows and by comparing energies. The code follows reproducible research-software practices and is openly available on GitHub for community testing, feedback, and review.