𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Energy conservation in molecular dynamics

✍ Scribed by Søren Toxvaerd


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
122 KB
Volume
52
Category
Article
ISSN
0021-9991

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Stiffness and energy conservation in mol
✍ Robert W. Harrison 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 792 KB

## Abstract Molecular dynamics is the integration of a set of coupled differential equations describing the motion of atoms over time. These equations exhibit the unfortunate property of stiffness, that is, terms of the equations (the forces on the atoms) are defined on several scales—ranging from

Spin non-conservation in low-energy mole
✍ Eldon E. Ferguson 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 419 KB

The reaction HaO\*('B) + NOa -HaO['A) + NO:('X) occurs at near the collision rate constant, 1.2 x lo\* cm 3 s-l, in spite of the fact that tbc reactants produce both a singlet and a triplet state and the products correlate only with the singlet state. This would be expected to yield ;L statistical w

Energy-conserving and decaying Algorithm
✍ D. Kuhl; M. A. Crisfield 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 335 KB

A generalized formulation of the Energy-Momentum Methodwill be developed within the framework of the Generalized-Methodwhich allows at the same time guaranteed conservation or decay of total energy and controllable numerical dissipation of unwanted high frequency response. Furthermore, the latter al