Journal ArticleDOI
The computer simulation of polar liquids
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In this paper, a series of simulations has been made for 108 dipoles interacting through the Stockmayer potential with μ* = 1·0, ρ* = 0·8, and a variety of summation methods has been used; all lead to similar thermodynamic properties and diffusion coefficients but the autocorrelation function of the dipole moment of a spherical region varies considerably according to the summation method used.Abstract:
Truncation of the interaction between dipoles in the computer simulation of polar fluids is responsible for an upward drift in the total energy of the system. Methods of avoiding this are discussed. A series of simulations has been made for 108 dipoles interacting through the Stockmayer potential with μ* = 1·0, ρ* = 0·8. A variety of summation methods has been used; all lead to closely similar thermodynamic properties and diffusion coefficients but the autocorrelation function of the dipole moment of a spherical region varies considerably according to the summation method used.read more
Citations
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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
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New spherical-cutoff methods for long-range forces in macromolecular simulation
TL;DR: Force switching and force shifting are the best atom‐based spherical cutoffs, whereas switched group‐shifting is the preferred group‐based method.
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A systematic study of water models for molecular simulation: Derivation of water models optimized for use with a reaction field
TL;DR: In this article, the authors performed long molecular dynamics simulations of water using four popular water models, namely simple point charge (SPC), Extended Simple Point Charge (EPC), SPC/E, TIP3P and TIP4P transferable intermolecular potentials.
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Dipole moment fluctuation formulas in computer simulations of polar systems
TL;DR: In this article, the integral equation for the polarization of a macroscopic dielectric in an arbitrary external field, is written in a form that allows explicit inclusion of the toroidal boundary conditions as well as the cutoff of dipolar interactions often used in the computer simulation of polar systems.
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Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
TL;DR: One of the pairwise electrostatic interaction methods investigated, the damped shifted force method, shows a remarkable ability to reproduce the energetic and dynamic characteristics exhibited by simulations employing lattice summation techniques.
References
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Journal ArticleDOI
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Improved simulation of liquid water by molecular dynamics
TL;DR: In this paper, a four-charge model for each molecule and a modification of the prior ''BNS'' interaction was proposed to improve the fidelity of the molecular dynamics simulation, leading to a density maximum near 27°C for the liquid in coexistence with its vapor and to molecular distribution functions in better agreement with x-ray scattering experiments.