-
Data-Driven Collective Variables for Enhanced Sampling
Designing an appropriate set of collective variables is crucial to the success of several enhanced sampling methods. Here we focus on how to obtain such variables from... -
Neural networks-based variationally enhanced sampling
Sampling complex free-energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a... -
Temperature Dependence of Homogeneous Nucleation in Ice
Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but...