FICHA · AUR

gromacs

A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

  • cli-tool
  • CLI
  • SCIENCE
  • Launchable
  • Runs in terminal
official+codex · reviewed · May 29, 2026 description in en

Description

Simulates molecular dynamics for systems ranging from small molecules to millions of particles. It helps researchers study biomolecules, materials, fluids, and physical interactions through numerical models.

Scientific results depend on force fields, input structures, parameters, hardware precision, and analysis choices. Validate simulations carefully before using them for publications, engineering, or medical conclusions.

How to run

gmx

Commands: gmx

Permissions

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