𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the stability of boundary conditions for molecular dynamics

✍ Scribed by Xiantao Li

Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
619 KB
Volume
231
Category
Article
ISSN
0377-0427

No coin nor oath required. For personal study only.

✦ Synopsis

We study the stability of boundary conditions for molecular dynamics simulations. A general stability criterion is established. We first consider a one-dimensional model with nearest neighbor interaction and multiple-neighbor interactions. We then generalize the results to more realistic models in 3D with nonlinear atomic interaction.

πŸ“œ SIMILAR VOLUMES

Phonon absorbing boundary conditions for
Phonon absorbing boundary conditions for molecular dynamics
✍ Murthy N. Guddati; Senganal Thirunavukkarasu πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 831 KB

With the goal of minimizing the domain size for molecular dynamics (MD) simulations, we develop a new class of absorbing boundary conditions (ABCs) that mimic the phonon absorption properties of an unbounded exterior. The proposed MD-ABCs are extensions of perfectly matched discrete layers (PMDLs),

Stochastic boundary conditions for molec
Stochastic boundary conditions for molecular dynamics simulations of ST2 water
✍ Axel BrΓΌnger; Charles L. Brooks III; Martin Karplus πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 550 KB

The deformable stochastic boundary method developed previously for &eating simple hquids without periodic bounky conditions., is extended to the ST:! model of water. The method is illustrated by a molecular dynamics simulation of a sphere containing 98 water molecules. Comparison with the results of