180 citations · 421 across the 19 of their papers we have counts for
4 papers · 1 filter
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
Sebastian Fritsch, Simon Poblete, Christoph Junghans +3
For simulation studies of (macro) molecular liquids it would be of significant interest to be able to adjust or increase the level of resolution within one region of space, while a…
Combining rare events techniques: phase change in Si nanoparticles
Simone Meloni, Sergio Orlandini, Giovanni Ciccotti
We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presen…
Temperature Accelerated Monte Carlo (TAMC): a method for sampling the free energy surface of non-analytical collective variables
Giovanni Ciccotti, Simone Meloni
We introduce a new method to simulate the physics of rare events. The method, an extension of the Temperature Accelerated Molecular Dynamics, comes in use when the collective varia…
Hydrodynamics from dynamical non-equilibrium MD
Sergio Orlandini, Simone Meloni, Giovanni Ciccotti
We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition i…