Comparative Molecular Dynamics and Monte Carlo Study of Statistical Properties for Coarse-Grained Heteropolymers
Statistical Mechanics
2009-02-12 v1 Soft Condensed Matter
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.
Cite
@article{arxiv.0902.1918,
title = {Comparative Molecular Dynamics and Monte Carlo Study of Statistical Properties for Coarse-Grained Heteropolymers},
author = {Jakob Schluttig and Michael Bachmann and Wolfhard Janke},
journal= {arXiv preprint arXiv:0902.1918},
year = {2009}
}
Comments
37 pages, 8 figures, 2 tables