Enhanced sampling algorithms have emerged as powerful methods to extend the utility of
molecular dynamics simulations and allow the sampling of larger portions of the …

Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …

The ability to make sense of the massive amounts of high-dimensional data generated from
molecular dynamics simulations is heavily dependent on the knowledge of a low …

The maximum caliber approach implements the maximum entropy principle for trajectories
by maximizing a path entropy under external constraints. The maximum caliber approach …

The development of enhanced sampling methods to investigate rare but important events
has always been a focal point in the molecular simulation field. Such methods often rely on …

Identifying optimal collective variables to model transformations using atomic-scale
simulations is a long-standing challenge. We propose a new method for the generation …

With the continual improvement of computing hardware and algorithms, simulations have
become a powerful tool for understanding all sorts of (bio) molecular processes. To handle …

This issue of JCP highlights both developments in and applications of classical molecular
simulation in 67 articles. A recent issue of JCP focused on electronic structure software …

Determining collective variables (CVs) for conformational transitions is crucial to
understanding their dynamics and targeting them in enhanced sampling simulations. Often …

A method for obtaining appropriate reaction coordinates is required to identify transition
states distinguishing the product and reactant in complex molecular systems. Recently …