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Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse‐grained heteropolymers
Author(s) -
Schluttig Jakob,
Bachmann Michael,
Janke Wolfhard
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21003
Subject(s) - thermostat , monte carlo method , statistical physics , molecular dynamics , parallel tempering , monte carlo molecular modeling , dynamic monte carlo method , hybrid monte carlo , monte carlo method in statistical physics , replica , markov chain monte carlo , physics , thermodynamics , computational chemistry , chemistry , mathematics , statistics , art , visual arts
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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008