5 papers
P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics
Federica Troni, Violette Gontran, Davide Grassano +1
We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electr…
Perspective on a challenge: predicting the photochemistry of cyclobutanone
JiÅà JanoÅ¡, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Infrared spectroscopy of protonated water clusters via the quantum thermal bath method and highly accurate machine-learned potentials
T. Baird, R. Vuilleumier, S. Bonella
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous s…
Mass-Zero constrained molecular dynamics for electrostatic interactions
Federica Troni, Davide Grassano, Jayashree Narayan +2
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most ef…
Correcting systematic errors in the likelihood optimization of underdamped Langevin models of molecular dynamics trajectories
David Daniel Girardier, Hadrien Vroylandt, Sara Bonella +1
Since Kramers' pioneering work in 1940, significant efforts have been devoted to studying Langevin equations applied to physical and chemical reactions projected onto few collectiv…