𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Molecular force fields in terms of coordinates under constraint

✍ Scribed by W.Byers Brown; Erich Steiner

Book ID
103201010
Publisher
Elsevier Science
Year
1963
Tongue
English
Weight
512 KB
Volume
10
Category
Article
ISSN
0022-2852

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Atom–atom partitioning of total (super)m
Atom–atom partitioning of total (super)molecular energy: The hidden terms of classical force fields
✍ M. Rafat; P. L. A. Popelier πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 469 KB

## Abstract Classical force fields describe the interaction between atoms that are bonded or nonbonded via simple potential energy expressions. Their parameters are often determined by fitting to __ab initio__ energies and electrostatic potentials. A direct quantum chemical guide to constructing a

Treatment of redundancies among internal
Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants
✍ K. PalmΓΆ; L. -O. PietilΓ€; S. Krimm πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 913 KB

The use of redundant coordinate bases in the construction of molecular mechanics force fields is discussed. It is shown that the intrinsic indeterminacy in a force field in redundant coordinates in general stems from the squares of the fist-order redundancy relations. The necessity to use constraint