"Increase Box Size or Decrease rlist" — GROMACS Cutoff Errors

By BioDockify Computational Research Team · September 3, 2026 · Troubleshooting

Fix the GROMACS fatal error: box size smaller than 2*rlist plus tabext. Cutoff relationships, the minimum image convention, verlet buffers and box sizing for small solutes.

Read the complete article with tables, code and references on BioDockify.

Key References

• Abraham MJ et al. GROMACS: High performance molecular simulations through multi-level parallelism. SoftwareX. 2015;1-2:19-25. doi:10.1016/j.softx.2015.06.001
• Bekker H et al. GROMACS method of performance optimization. University of Groningen.
• GROMACS 2026 reference manual: cut-off schemes and mdp options, www.gromacs.org.

Scope & Limitations

Guidance assumes periodic boundary conditions; non-periodic systems have different box constraints