𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The neighbor list algorithm for a parallelepiped box in molecular dynamics simulations

✍ Scribed by Cui, ZhiWei ;Sun, Yi ;Qu, JianMin


Book ID
107368899
Publisher
Elsevier
Year
2009
Tongue
English
Weight
722 KB
Volume
54
Category
Article
ISSN
2095-9273

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Calculations of a list of neighbors in M
✍ Virginia Yip; Ron Elber πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 650 KB

The algorithm is based on a grid search and on partitioning of the atoms into boxes rather than on calculations of distances. The effort associated with the generation of the box list grows only linearly with the number of atoms. The algorithm is particularly advantageous for solvated systems. Test

A box-counting-based algorithm for compu
✍ Luis Lorenzo; Ricardo A. Mosquera πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 97 KB

## Abstract A box‐counting‐based algorithm (SEBC) has been developed for the numerical computation of the Shannon entropy from samples of continuous functions. Its performance was tested by applying it to several samples of known continuous distribution functions. The results obtained with SEBC rep

On the use of the Verlet neighbor list i
✍ Ariel A. Chialvo; Pablo G. Debenedetti πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 799 KB

This paper addresses the automatic update of the Verlet neighbor list for use in molecular dynamics simulations. We investigate the effects of density, temperature, time step, system size and molecular geometry upon the optimum neighbor list radius, update frequency, and timing of an explicitly vect