A Multicanonical Monte Carlo Ensemble Growth method

ORAL

Abstract

In this work, we extend the chain-growth algorithm by T. Garel and H. Orland (J. Phys A, 23.12, L621, 1990) to the multicanonical ensemble. The method belongs to the general class of Population Monte Carlo algorithms, were multiple copies of a statistical system are considered in parallel. Such a stochastic sampling differs from more traditional approaches where one copy of the statistical system is considered at a time. This method produces the density of states of a statistical system, which can be used to produce canonical ensemble distributions and averages by standard re-weighting techniques. It is complementary to powerful and popular Monte Carlo growth methods such as the pruned-enriched Rosenbluth method (PERM), or its multicanonical extension (MuCa PERM), or its flat histogram version (FlatPERM). We discuss its implementation on simple statistical systems, such as the single-chain or multiple-chain growth problems, and its application to the case of polymers adsorbed onto the surface of a protein.

Presenters

  • Graziano Vernizzi

    Physics and Astronomy, Siena College

Authors

  • Graziano Vernizzi

    Physics and Astronomy, Siena College

  • Trung Nguyen

    Materials Science and Engineering, Northwestern Univ, Materials Science and Engineering, Northwestern University

  • Henri Orland

    Theoretical Physics, CEA-Saclay, Institut de Physique Théorique, CEA/Saclay

  • Monica Olvera De La Cruz

    Northwestern University, Department of Materials Science and Engineering, Northwestern University, Material Sci & Eng., Northwestern Universituy, Material Sci. & Eng., Northwestern University, Materials Science and Engineering, Northwestern Univ, Chemistry, Materials Science and Engineering, Northwestern University, Northwestern Univ, Materials Science and Engineering, Northwestern University