Thermodynamics and structure of macromolecules from flat-histogram Monte Carlo simulations

Abstract

Over the last decade flat-histogram Monte Carlo simulations, especially multi-canonical and Wang–Landau simulations, have emerged as a strong tool to study the statistical mechanics of polymer chains. These investigations have focused on coarse-grained models of polymers on the lattice and in the continuum. Phase diagrams of chains in bulk as well as chains attached to surfaces were studied, for homopolymers as well as for protein-like models. Also, aggregation behavior in solution of these models has been investigated. We will present here the theoretical background for these simulations, explain the algorithms used and discuss their performance and give an overview over the systems studied with these methods in the literature, where we will limit ourselves to studies of coarse-grained model systems. Implementations of these algorithms on parallel computers will be also briefly described. In parallel to the development of these simulation methods, the power of a micro-canonical analysis of such simulations has been recognized, and we present the current state of the art in applying the micro-canonical analysis to phase transitions in nanoscopic polymer systems.