1204.5437 (Artem Badasyan et al.)

Coil-globule transition of a homopolymer chain in a square-well
potential: Comparison between Monte Carlo canonical replica exchange and
Wang-Landau sampling    [PDF]

Artem Badasyan, Trinh Xuan Hoang, Rudolf Podgornik, Achille Giacometti

We study the equilibrium properties of a flexible homopolymer where consecutive monomers are represented by impenetrable hard spheres that are tangent to each other, and non-consecutive monomers interact via a square-well potential. To this aim, we use both replica exchange canonical simulations and micro-canonical Wang-Landau techniques for relatively short chains, and perform a close comparative analysis of the corresponding results. These investigations are then further exploited to reproduce, at a much shorter scale and, hence, computational effort, the phase diagram previously studied with much longer chains. This opens up the possibility of improving the model and introduce specificities typical, among other examples, of protein folding.

View original: http://arxiv.org/abs/1204.5437