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A new algorithm for dynamic simulation

✍ Scribed by R. Berber; C.B. Brosilow*


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
315 KB
Volume
17
Category
Article
ISSN
0098-1354

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A new rigid motion algorithm for MD simu
✍ Reinhart Ahlrichs; Stefan Brode πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 493 KB

A new algorithm is developed to integrate Newton's equations for rigid molecules in MD simulations. The procedure integrates the equations for the center of mass and the principal axes of the moment of inertia tensor with the aid of the Verlet algorithm. Explicit equations are derived and complicati