1.9k citations · 1.9k across the 3 of their papers we have counts for
3 papers
physics.comp-ph2009★ 1.9k cited
PLUMED: a portable plugin for free-energy calculations with molecular dynamics
M. Bonomi, D. Branduardi, G. Bussi +8
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecul…
cond-mat.stat-mech2005
Topological defects and bulk melting of hexagonal ice
Davide Donadio, Paolo Raiteri, Michele Parrinello
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the pro…
cond-mat.mtrl-sci2004★ 1 cited
Simulation of structural phase transitions by metadynamics
R. Martonak, A. Laio, M. Bernasconi +3
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various k…