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  • Title: Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers.
    Author: Schluttig J, Bachmann M, Janke W.
    Journal: J Comput Chem; 2008 Nov 30; 29(15):2603-12. PubMed ID: 18478584.
    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.
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