title: Method for sampling compact configurations for semistiff polymers.
abstract: The sampling of compact configurations is crucial when investigating structural properties of semistiff polymers, like proteins and DNA, using Monte Carlo methods. A sampling scheme for a continuous model based on configuration biasing is introduced, tested, and compared with conventional methods. The proposed configuration biased Monte Carlo method, used together with the Wang-Landau sampling scheme, enables us to obtain any thermodynamic property within the statistical ensemble in use. Using the proposed method, it is possible to collect statistical data of interest for a wide range of compactions (from stretched up to several toroid loops) in a single computer experiment. A second-order-like stretched-toroid phase transition is observed for a semistiff polymer, and the critical temperature is estimated.
authors.affiliation: Department of Physical and Analytical Chemistry, Uppsala University, Uppsala, Sweden. alexey.siretskiy@fki.uu.se
authors.forename: Alexey
authors.initials: A
authors.lastname: Siretskiy
authors.forename: Christer
authors.initials: C
authors.lastname: Elvingson
authors.forename: Pavel
authors.initials: P
authors.lastname: Vorontsov-Velyaminov
authors.forename: Malek O
authors.initials: MO
authors.lastname: Khan
mesh_terms: D003198:Computer Simulation; D004548:Elasticity; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry*
chemical_list: D011108:Polymers