𝔖 Bobbio Scriptorium
✦   LIBER   ✦

An algorithm for use with multiterm Lennard-Jones potentials

✍ Scribed by R. C. Ahlert; G. Biguria; J. W. Gaston


Publisher
American Institute of Chemical Engineers
Year
1968
Tongue
English
Weight
177 KB
Volume
14
Category
Article
ISSN
0001-1541

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Calculation of elastic constants of nema
✍ D.A. Dunmur; W.H. Miller πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 459 KB

Rclauve values for the torslonal elastwz constants of a model hquld crys~sl have been calculated usmg the quxwcontmuurn method of Nehrmg and Saupe. An amsolropic Lcnnard-Jones intermolecular potcnkd 1~1s been assumed The contra-butIons of 3ttr;lcWe and repulsive forces arc evaluated sepantcly. and t

Molecular dynamics simulation of self-di
✍ Li Wei-Zhong; Chen Cong; Yang Jian πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 156 KB

## Abstract The diffusion coefficient is indispensable to chemical engineering design and research. In practical engineering and research, there is still a great lack of available data. Therefore, methods need to be developed to solve this problem. In this paper, a molecular dynamics simulation met

Lennard–Jones parameters for the combine
✍ Marek Freindorf; Yihan Shao; Thomas R. Furlani; Jing Kong πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 113 KB

## Abstract A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of large biological systems. In our approach we evaluate Lennard–Jones parameters describing the interaction between the quantum mechan

Fluctuating charge normal modes: An algo
✍ L. Renee Olano; Steven W. Rick πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 124 KB

## Abstract A new method for performing molecular dynamics simulations with fluctuating charge polarizable potentials is introduced. In fluctuating charge models, polarizability is treated by allowing the partial charges to be variables, with values that are coupled to charges on the same molecule

An Efficient Numerical Algorithm for Cal
✍ Satadal Bhattacharyya; Tapan Kumar Das πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 320 KB

A new method of evaluation of matrix elements, involving integration of a very rapidly oscillating function, has been developed. The proposed procedure is accurate, efficient, and fast and has been applied to the calculation of potential matrix elements of the trinucleon system with Reid soft core p