lmp2gro: A Python tool to facilitate GROMACS simulations on periodic systems

- 343094
Poster Presentation
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Abstract

LAMMPS and GROMACS are among the most widely used molecular dynamics (MD) engines. While LAMMPS is highly recognized for its flexibility and robust handling of complex periodic systems, it often presents a steeper learning curve for setup and analysis. Conversely, GROMACS stands out for its high computational efficiency and user-friendly post-simulation analysis tools. To leverage the strengths of both platforms, combining the advanced periodic system treatment of LAMMPS with the performance and accessibility of GROMACS, we developed lmp2gro, which automates the conversion of LAMMPS data files into GROMACS-ready topologies and coordinate files.

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Institutions
  • 1 Universidade Federal Fluminense
  • 2 Fluminense Federal University
Track
  • TL05 - Theoretical and Computational Inorganic Chemistry
Keywords
Software
Molecular dynamics
Periodic Systems