๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A new rigid motion algorithm for MD simulations

โœ Scribed by Reinhart Ahlrichs; Stefan Brode

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
493 KB
Volume
42
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

โœฆ Synopsis

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 complications of the method of constraints are avoided. The new method is fast and stable as is demonstrated in applications for NH 3, H20 and CF4.

๐Ÿ“œ SIMILAR VOLUMES

A new algorithm for dynamic simulation
A new algorithm for dynamic simulation
โœ R. Berber; C.B. Brosilow* ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 315 KB
A Fast Algorithm for Particle Simulation
A Fast Algorithm for Particle Simulations
โœ L. Greengard; V. Rokhlin ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 407 KB

We restrict our attention in this paper to the case where the potential (or force) at a point is a sum of pairwise An algorithm is presented for the rapid evaluation of the potential and force fields in systems involving large numbers of particles interactions. More specifically, we consider potenti