Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators (Q1371996): Difference between revisions
From MaRDI portal
Created a new Item |
Added link to MaRDI item. |
||
| links / mardi / name | links / mardi / name | ||
Revision as of 15:09, 31 January 2024
scientific article
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators |
scientific article |
Statements
Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of Störmer-Leapfrog integrators (English)
0 references
15 December 1997
0 references
The author investigates the performance of the Störmer-Verlet-leapfrog group of integrators and shows that the leapfrog scheme is distinguished in this group both in terms of the truncation errors order and the total energy conservation. A new procedure free from interpolation errors is described to check energy conservation of leapfrog-like algorithms. The results are illustrated by a number of numerical tests.
0 references
Störmer-Verlet-leapfrog integrators
0 references
molecular dynamics algorithms
0 references
numerical tests
0 references
