GRO2LAM

GRO2LAM converts molecular dynamics simulation input files and parameters between GROMACS and LAMMPS to enable cross-software reuse of simulation setups and comparison of simulation outcomes.

Key Features:

• Modularity: GRO2LAM is structured as a modular codebase to allow flexible integration into analysis workflows.
• Python 2.7 implementation: The converter is implemented in Python 2.7 for executing its conversion routines.
• Format translation: Translates GROMACS input files and parameters into formats compatible with LAMMPS.
• Robustness assessment: Conversion accuracy has been evaluated by comparing simulation outcomes between GROMACS and LAMMPS after conversion.

Scientific Applications:

• Nanomaterials research: Enables interoperability for simulations of nanomaterials relevant to engineering and biomedical fields.
• Carbon Nanotube Simulations: Facilitates studies of carbon nanotube physical-chemical properties by converting simulation inputs between GROMACS and LAMMPS.
• Iron Oxide Nanoparticle Analysis: Supports simulation studies of iron oxide nanoparticles through translation of input files and parameters.
• Protein-Water Interaction Studies: Supports molecular dynamics investigations of protein dynamics in aqueous environments via cross-software conversion of inputs.

Methodology:

Implemented in Python 2.7; performs conversion of GROMACS input files and parameters into LAMMPS-compatible formats and evaluates robustness by comparing simulation outcomes between GROMACS and LAMMPS.