𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Treatment of multibody interactions in molecular simulations of systems with general bond networks

✍ Scribed by Tuzun, Robert E.; Noid, Donald W.; Sumpter, Bobby G.

Book ID
101221324
Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
189 KB
Volume
18
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

One of the most formidable difficulties in the computer programming of molecular simulations is the sometimes complicated bookkeeping required for keeping track of internal coordinates and their Ε½ . derivatives. A completely general method for keeping track of stretch two-body , Ε½ . bend three-body , and torsion, wag, and other four-body interactions for ANY bond network is presented. Computer code using this method for calculating internal coordinates and their derivatives can be used for completely different types of bond networks, no matter how complex, with little or no modification. The method is designed to incorporate recent improved formulas for calculating internal coordinates and their derivatives to ensure the most optimal calculation sequence.

πŸ“œ SIMILAR VOLUMES

Observations concerning the treatment of
Observations concerning the treatment of long-range interactions in molecular dynamics simulations
✍ K. Tasaki; S. McDonald; J.W. Brady πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 641 KB

Molecular dynamics simulations of pure water employing two different empirical water models have been used to study the effects of different methods for truncation of long-range interactions in molecular mechanics calculations. As has been observed previously in integral equation studies, "shifting"

Molecular tectonics V: Molecular recogni
Molecular tectonics V: Molecular recognition in the formation of molecular networks based on hydrogen bonding and electrostatic interactions
✍ Olivier FΓ©lix; Mir Wais Hosseini; AndrΓ©De Cian; Jean Fischer πŸ“‚ Article πŸ“… 1997 πŸ› Elsevier Science 🌐 French βš– 264 KB

The formation of (x-molecular networks based on dihapto mode of H-bonding was investigated in the solid state using bis-cyclic amidinium dications and acetylenedicarboxylate dianion. It has been demonstrated that the formation of networks depends strongly on the structure of the components. A proper