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arXiv · 0902.1918

Comparative Molecular Dynamics and Monte Carlo Study of Statistical Properties for Coarse-Grained Heteropolymers

Jakob Schluttig·Michael Bachmann·Wolfhard Janke
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Abstract

Employing a simple hydrophobic-polar heteropolymer model, we compare thermodynamic quantities obtained from Andersen and Nose-Hoover molecular dynamics as well as replica-exchange Monte Carlo methods. We find qualitative correspondence in the results, but serious quantitative differences using the Nose-Hoover chain thermostat. For analyzing the deviations, we study different parameterizations of the Nose-Hoover chain thermostat. Autocorrelations from molecular dynamics and Metropolis Monte Carlo runs are also investigated.

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Jakob Schluttig, Michael Bachmann, Wolfhard Janke. 2009-02-11. Comparative Molecular Dynamics and Monte Carlo Study of Statistical Properties for Coarse-Grained Heteropolymers. https://arxiv.org/abs/0902.1918

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