Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2009-02-11
J. Comput. Chem. 29, 2603-2612 (2008)
Physics
Condensed Matter
Statistical Mechanics
37 pages, 8 figures, 2 tables
Scientific paper
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.
Bachmann Michael
Janke Wolfhard
Schluttig Jakob
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