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An automated Verlet neighbor list algorithm with a multiple time-step approach for the simulation of large systems

✍ Scribed by Ariel A. Chialvo; Pablo G. Debenedetti

Book ID
107745514
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
682 KB
Volume
70
Category
Article
ISSN
0010-4655

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📜 SIMILAR VOLUMES

On the performance of an automated Verle
On the performance of an automated Verlet neighbor list algorithm for large systems on a vector processor
✍ Ariel A. Chialvo; Pablo G. Debenedetti 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 280 KB

An automated version of the Verlet neighbor list algorithm in which the optimum neighbor list radius (SKIN) increases with the system size (N) shows an almost linear CPU time versus N dependence over the range 102 < N <i0 4. The algorithm's speed is comparable to that of a Link-Cell code (Grest et a

A multiple time step algorithm compatibl
A multiple time step algorithm compatible with a large number of distance classes and an arbitrary distance dependence of the time step size for the fast evaluation of nonbonded interactions in molecular simulations
✍ Vincent Kräutler; Philippe H. Hünenberger 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 224 KB

## Abstract A new algorithm is introduced to perform the multiple time step integration of the equations of motion for a molecular system, based on the splitting of the nonbonded interactions into a series of distance classes. The interactions between particle pairs in successive classes are update