|
| | | | |
| | | |
| Stat |
Members: 3645
Articles: 2'506'133
Articles rated: 2609
27 April 2024 |
|
| | | | |
|
Article overview
| |
|
|
Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials | | Yao A. Houndonougbo
; Brian B. Laird
; | | Date: |
9 Apr 2002 | | Subject: | Chemical Physics; Fluid Dynamics | physics.chem-ph physics.flu-dyn | | Affiliation: | Department of Chemistry, University of Kansas, Lawrence, KS, USA | | Abstract: | We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nose’ thermostats with our previously developed Collision Verlet algorithm [Mol. Phys. 98, 309 (1999)] for constant energy MD simulation of such systems. In all we present 5 methods, one based on the Nose’-Hoover [Phys. Rev. A 31, 1695 (1985)] equations of motion and four based on the Nose’-Poincare’ [J.Comp.Phys., 151 114 (1999)] real-time formulation of Nose’ dynamics. The methods are tested using a system of hard spheres with attractive tails and all correctly reproduce a canonical distribution of instantaneous temperature. The Nose’-Hoover based method and two of the Nose’-Poincare’ methods are shown to have good energy conservation in long simulations. | | Source: | arXiv, physics/0204028 | | Services: | Forum | Review | PDF | Favorites | |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
|
News, job offers and information for researchers and scientists:
| |
REGISTER