𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparison of the Ewald and Wolf methods for modeling electrostatic interactions in nanowires

✍ Scribed by Eleftherios E. Gdoutos; Ravi Agrawal; Horacio D. Espinosa


Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
299 KB
Volume
84
Category
Article
ISSN
0029-5981

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


A rigorous comparison of the Ewald metho
✍ Dorthe SΓΈlvason; JiΕ™Γ­ Kolafa; Henrik G. Petersen; John W. Perram πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 736 KB

The most efficient and proper standard method for simulating charged or dipolar systems is the Ewald method, which asymptotically scales as N 3/2 where N is the number of charges. However, recently the "fast multipole method" (FMM) which scales linearly with N has been developed. The break-even of t

Ewald summation versus direct summation
✍ Dufner, H.; Kast, S. M.; Brickmann, J.; Schlenkrich, M. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 432 KB πŸ‘ 2 views

The calculated Madelung energies and Madelung forces of the electrostatic interaction for nine crystal structures are reported. The method of direct summation with two different shifted-force potentials is compared to the Ewald summation. There is a considerable difference in the convergence of the

Comparison of methods for deriving atomi
✍ Sigfridsson, Emma; Ryde, Ulf πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 226 KB πŸ‘ 1 views

Four methods for deriving partial atomic charges from the Ε½ quantum chemical electrostatic potential CHELP, CHELPG, Merz-Kollman, and . RESP have been compared and critically evaluated. It is shown the charges strongly depend on how and where the potential points are selected. Two alternative method

Performance comparison of generalized bo
✍ Michael Feig; Alexey Onufriev; Michael S. Lee; Wonpil Im; David A. Case; Charles πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 205 KB πŸ‘ 1 views

## Abstract This study compares generalized Born (GB) and Poisson (PB) methods for calculating electrostatic solvation energies of proteins. A large set of GB and PB implementations from our own laboratories as well as others is applied to a series of protein structure test sets for evaluating the

Comparison of hard-cylinder and screened
✍ Jeffrey J. Delrow; John A. Gebe; J. Michael Schurr πŸ“‚ Article πŸ“… 1997 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 202 KB

A 1000 base pair (bp) model supercoiled DNA is simulated using spherical screened Coulomb interactions between subunits on one hand and equivalent hard-cylinder interactions on the other. The amplitudes, or effective charges, of the spherical screened Coulomb electrostatic potentials are chosen so t

A comparison of methods for bootstrappin
✍ Glaura C. Franco; Reinaldo C. Souza πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 106 KB πŸ‘ 1 views

## Abstract Bootstrap in time series models is not straightforward to implement, as in this case the observations are not independent. One of the alternatives is to bootstrap the residuals in order to obtain the bootstrap series and thus use these series for inference purposes. This work deals with