357 citations · 1.2k across the 18 of their papers we have counts for
5 papers · 1 filter
Enhanced sampling methods for molecular dynamics simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts +2
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration…
A variational approach to nucleation simulation
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of th…
Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first…
Variationally Optimized Free Energy Flooding for Rate Calculation
James McCarty, Omar Valsson, Pratyush Tiwary +1
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Vals…
A Variational Approach to Enhanced Sampling and Free Energy Calculations
Omar Valsson, Michele Parrinello
The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo, to explore complex free energy landscapes is severely hampered by the presence of kinetic bo…