✦ LIBER ✦
Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers
✍ Scribed by Jakob Schluttig; Michael Bachmann; Wolfhard Janke
- Publisher
- John Wiley and Sons
- Year
- 2008
- Tongue
- English
- Weight
- 232 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
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. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008