Ewald summation and reaction field methods for potentials with atomic charges, dipoles, and polarizabilities

2000 ◽  
Vol 112 (14) ◽  
pp. 6152-6160 ◽  
Author(s):  
Thomas M. Nymand ◽  
Per Linse
Keyword(s):  
Atomic Charges ◽  
Ewald Summation ◽  
Field Methods ◽  
Reaction Field

Handling Electrostatic Interactions in Molecular Simulations: A Systematic Study

2008 ◽  
Vol 73 (4) ◽  
pp. 481-506 ◽  
Author(s):  
Jiří Kolafa ◽  
Filip Moučka ◽  
Ivo Nezbeda
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Long Range ◽  
Electrostatic Interactions ◽  
Short Range ◽  
Ewald Summation ◽  
Field Methods ◽  
Reaction Field ◽  
Lennard Jones ◽  
Dynamics Simulations

Two qualitatively different models with strong long-range electrostatic interactions, Lennard-Jones diatomics with an embedded dipole moment and TIP4P/2005 water, are considered in extensive Monte Carlo and molecular dynamics simulations to systematically study the differences in results caused by different treatments of the long-range electrostatic interactions. In addition to the standard Ewald summation and reaction field methods, we consider also two variants of short-range approximations. Both thermodynamic and structural properties, and both homogeneous and inhomogeneous phases are considered. It is shown that the accuracy of the short-range approximations with carefully selected parameters may be sufficient for a number of applications; however, in some cases one can encounter accuracy limits or structural or other artifacts.

Computer Simulation study of polar liquids: static and dynamic properties

1984 ◽  
Vol 394 (1806) ◽  
pp. 137-160 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Dynamic Properties ◽  
Memory Function ◽  
Complex Frequency ◽  
Point Dipole ◽  
Dipole Orientation ◽  
Ewald Summation ◽  
Polar Liquids ◽  
Reaction Field ◽  
Linear Molecules

The Berne-Pechukas-Kushick potential for linear molecules, together with a central electric point dipole, has been used as the model for polar liquids in a series of molecular dynamics computer simulations. Different simulations used Ewald summation, spherical cut off and spherical cut off with reaction field correction to sum the dipole-dipole interactions, and the relative merits of these methods are discussed. Results for thermodynamic properties and the distribution function h ∆ ( r ) are presented. Results for the autocorrelation functions for dipole orientation and angular velocity are also presented, and discussed in terms of memory functions, particularly with regard to the Steele perturbation theory. The complex, frequency-dependent dielectric constant has been calculated from the memory function of the autocorrelation function of the periodic cube dipole moment, and results are presented in the form of Cole-Cole plots. The ‘dielectric friction’ approach to polar liquids is examined against the evidence of the molecular dynamics data. Attention is drawn to the behaviour of the cross correlations between dipole orientations and their importance to the problem of dielectric relaxation is emphasized.

Reaction field and Ewald summation study of mesophase formation in dipolar Gay-Berne model

1998 ◽  
Vol 94 (3) ◽  
pp. 439-446 ◽  
Author(s):  
MOHAMMED HOUSSA ◽  
ABDELKRIM OUALID ◽  
LUIS RULL
Keyword(s):  
Ewald Summation ◽  
Reaction Field ◽  
Mesophase Formation

Reaction-field and Ewald summation methods in Monte Carlo simulations of dipolar liquid crystals

1997 ◽  
Vol 92 (4) ◽  
pp. 723-734 ◽  
Author(s):  
By ALEJANDRO GIL-VILLEGAS ◽  
SIMON C. McGROTHER and GEORGE JACKSON
Keyword(s):  
Monte Carlo ◽  
Liquid Crystals ◽  
Monte Carlo Simulations ◽  
Ewald Summation ◽  
Summation Methods ◽  
Reaction Field

Implementation of reaction field methods in quantum chemistry computer codes

1995 ◽  
Vol 16 (11) ◽  
pp. 1445-1446 ◽  
Author(s):  
A. H. De Vries ◽  
P. Th. Van Duijnen ◽  
A. H. Juffer ◽  
J. A. C. Rullmann ◽  
J. P. Dijkman ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Field Methods ◽  
Reaction Field ◽  
Computer Codes
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