A global-update simulation method for polymer systems
We describe a hybrid Monte Carlo algorithm, combining molecular dynamics with the Monte Carlo method, applied to the simulation of polymer systems. It is shown that observables are independent of the discretization error, and the performance, i.e., autocorrelation times of observables, is analyzed....
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
May 1993
|
| In: |
Macromolecular theory and simulations
Year: 1993, Volume: 2, Issue: 3, Pages: 299-308 |
| ISSN: | 1521-3919 |
| DOI: | 10.1002/mats.1993.040020301 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1002/mats.1993.040020301 Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/mats.1993.040020301/abstract 
|
| Author Notes: | Dieter W. Heermann, Li Yixue |
| Summary: | We describe a hybrid Monte Carlo algorithm, combining molecular dynamics with the Monte Carlo method, applied to the simulation of polymer systems. It is shown that observables are independent of the discretization error, and the performance, i.e., autocorrelation times of observables, is analyzed. For a dense system representing a polyethylene melt, we present data for the pair distribution function and the mean square displacement of a chain in the bulk. We also investigate the possibility of using a scaled Hamiltonian in the algorithm. |
|---|---|
| Item Description: | Gesehen am 08.06.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1521-3919 |
| DOI: | 10.1002/mats.1993.040020301 |