A soft-core Gay-Berne model for the simulation of liquid crystals by Hamiltonian replica exchange.
The Gay-Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>10(5)) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian replica exchange method, coupled with the newly introduced soft-core GB model, can effectively speed up the equilibration of a GB liquid crystal phase by frequent exchange of configurations between replicas, while still recovering the mesogenic properties of the standard GB potential.
Berardi
Roberto
R
Dipartimento di Chimica Fisica e Inorganica, Università di Bologna and INSTM, viale Risorgimento 4, 40136 Bologna, Italy.
Zannoni
Claudio
C
Lintuvuori
Juho S
JS
Wilson
Mark R
MR