1. A soft-core Gay–Berne model for the simulation of liquid crystals by Hamiltonian replica exchange.
- Author
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Berardi, Roberto, Zannoni, Claudio, Lintuvuori, Juho S., and Wilson, Mark R.
- Subjects
- *
LIQUID crystals , *HAMILTONIAN systems , *MOLECULAR dynamics , *PHASE transitions , *MONTE Carlo method - Abstract
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>105) 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. [ABSTRACT FROM AUTHOR]
- Published
- 2009
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