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Nuclear quantum effects in solids using a colored-noise thermostat
Michele Ceriotti, Giovanni Bussi, Michele Parrinello
We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting th…
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…
Isothermal-isobaric molecular dynamics using stochastic velocity rescaling
Giovanni Bussi, Tatyana Zykova-Timan, Michele Parrinello
The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom…