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

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dc.creatorSchluttig, Jakob
dc.creatorBachmann, Michael
dc.creatorJanke, Wolfhard
dc.date2009-02-11
dc.date.accessioned2026-07-07T12:40:38Z
dc.date.available2026-07-07T12:40:38Z
dc.descriptionEmploying 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.
dc.description37 pages, 8 figures, 2 tables
dc.identifierhttps://arxiv.org/abs/0902.1918
dc.identifierhttp://arxiv.org/abs/0902.1918
dc.identifierJ. Comput. Chem. 29, 2603-2612 (2008)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/219500
dc.subjectStatistical Mechanics
dc.subjectSoft Condensed Matter
dc.titleComparative Molecular Dynamics and Monte Carlo Study of Statistical Properties for Coarse-Grained Heteropolymers
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