Time-step and conserved-quantity validation
Research context
research method · established · As of 2026-10-10
Molecular-dynamics convergence requires checking integration step, constraints and conserved quantities for the chosen ensemble.
Key knowledge
Molecular-dynamics convergence requires checking integration step, constraints and conserved quantities for the chosen ensemble. A thermostat can hide integration-related energy drift; apparent temperature control is therefore insufficient evidence for accurate trajectories.
Conditions and scope
- Report force model, integrator, constraints, sampling duration and ensemble; numerical convergence cannot establish force-field transferability.
Sources · 1
References
Sources retain their recorded scope. A source link alone does not establish verification of every statement.
Evidence and review
GROMACS 2026.4 molecular dynamics algorithms: Integration; constraints; energy drift and thermostat qualifications (relevant full-text sections)
2026-10-10 · Bounded author source inspection of time-step and conserved-quantity validation, including the stated conditions; independent branch review is recorded separately.
Entry details
Permanent link to this entry ↗- Record identity
- res-chem-md-convergence
- Revision
- research.1
- Structured reference record
- Postgraduate & research reference