3 papers
cond-mat.stat-mech2025
Simultaneous sampling of multiple transition channels using adaptive paths of collective variables
Alberto Pérez de Alba OrtÃz, Bernd Ensing
We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD)…
cond-mat.soft2025
Learning Neural Free-Energy Functionals with Pair-Correlation Matching
Jacobus Dijkman, Marjolein Dijkstra, René van Roij +3
The intrinsic Helmholtz free-energy functional, the centerpiece of classical density functional theory, is at best only known approximately for 3D systems. Here we introduce a meth…
physics.ed-ph2024
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…