Molecular dynamics (MD) is a powerful tool for the simulation of proteins and other biomolecules, however, convergence and equilibrium in MD simulations remain underexplored. Here, the authors investigate long MD trajectories of several proteins and reveal that, although full convergence of all properties may not be reached, the most biologically interesting properties do, in fact, reach convergence during multi-microsecond simulation trajectories.
- Franco Ormeño
- Ignacio J. General
