title: Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers.
abstract: Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nosé-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nosé-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nosé-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated.
authors.affiliation: Institut für Theoretische Physik and Centre for Theoretical Sciences (NTZ), Universität Leipzig, Postfach 100 920, D-04009 Leipzig, Germany.
authors.forename: Jakob
authors.initials: J
authors.lastname: Schluttig
authors.forename: Michael
authors.initials: M
authors.lastname: Bachmann
authors.forename: Wolfhard
authors.initials: W
authors.lastname: Janke
mesh_terms: D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry*; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D011108:Polymers; D011506:Proteins