An improved algorithm for molecular dynamics simulation of rigid molecules (Q1073532): Difference between revisions
From MaRDI portal
Added link to MaRDI item. |
Set profile property. |
||
| Property / MaRDI profile type | |||
| Property / MaRDI profile type: MaRDI publication profile / rank | |||
Normal rank | |||
Revision as of 03:07, 5 March 2024
scientific article
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | An improved algorithm for molecular dynamics simulation of rigid molecules |
scientific article |
Statements
An improved algorithm for molecular dynamics simulation of rigid molecules (English)
0 references
1985
0 references
A second-order differential equation is communicated which is explicit in the quaternion parameters and does not suffer from instability. After deriving the equation of motion the numerical performance of this algorithm is compared with those of other methods.
0 references
rotation of rigid molecules
0 references
molecular dynamics simulation
0 references
quaternion parameters
0 references
