Molecular dynamics simulation for polymers in the presence of a heat bath
β Scribed by Grest, Gary; Kremer, Kurt
- Book ID
- 115440084
- Publisher
- The American Physical Society
- Year
- 1986
- Tongue
- English
- Weight
- 400 KB
- Volume
- 33
- Category
- Article
- ISSN
- 1050-2947
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π SIMILAR VOLUMES
This article describes the collisional dynamics (CD) method adapted for molecules with geometrical constraints within a description using Cartesian coordinates for the atoms. In the CD method, stochastic collisions with virtual particles are included in usual molecular dynamics simulations to couple
## Abstract **Summary:** Molecular dynamics simulations of a coarseβgrained beadβspring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length __N__ and grafting density Ο are varied over a wide range and the crossover from βmushroomβ