/tools/PEGgenerator

PEGgenerator

simongravelle/PEGgenerator

GitHub
force-fieldsimulationtoolsmall-moleculemolecular-dynamics
25 stars6 forksJupyter NotebookAdded February 8, 2026
summary

PEGgenerator is a tool designed to generate PEG topology for molecular dynamics simulations in GROMACS and LAMMPS. It allows users to create configurations for PEG molecules with varying numbers of monomers and perform energy minimization and relaxation simulations.

description

Generate PEG topology for GROMACS and LAMMPS

topics

gromacspeglammpsmolecular-dynamicspython3polyethylene-glycol

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