Journal ArticleDOI
N-particle dynamics of polarizable Stockmayer-type molecules
TLDR
In this article, the potential energy, the forces and the virial in a computer ensemble of N polarizable point dipoles were analyzed using an iterative scheme for use in molecular dynamics calculations.About:
This article is published in Journal of Computational Physics.The article was published on 1977-08-01. It has received 187 citations till now. The article focuses on the topics: Molecular dynamics & Virial theorem.read more
Citations
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Book ChapterDOI
Force fields for protein simulations
Jay W. Ponder,David A. Case +1 more
TL;DR: The chapter focuses on a general description of the force fields that are most commonly used at present and gives an indication of the directions of current research that may yield better functions in the near future.
Journal ArticleDOI
Polarizable force fields
Thomas A. Halgren,Wolfgang Damm +1 more
TL;DR: Noteworthy progress has been made in better understanding the capabilities and limitations of polarizable models for water and in the formulation and utilization of complete specifically parameterized polarizable force fields for peptides and proteins.
Journal ArticleDOI
A molecular dynamics study of polarizable water
TL;DR: In this paper, the authors investigated the effect of adding a point polarizability to a SPC like rigid water model in molecular dynamics simulations and proposed a new algorithm for calculating the induced dipole moments based on a predictive, instead of an iterative, scheme.
Journal ArticleDOI
Polarizable Atomic Multipole-based Molecular Mechanics for Organic Molecules
TL;DR: The AMOEBA force field performs well across different environments and phases, and the key algorithms involved in the electrostatic model and a protocol for developing parameters are detailed to facilitate extension to additional molecular systems.
Journal ArticleDOI
Effective pair potentials and the properties of water
Kyoko Watanabe,Michael L. Klein +1 more
TL;DR: In this article, an effective pair potential for rigid water molecules that incorporates polarization in a mean-field approximation is presented, where the potential parameters have been adjusted to fit the position of the first peak in the oxygen-oxygen pair distribution function at room temperature, the experimental density and energy, and the dielectric constant of the liquid.
References
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Journal ArticleDOI
Molecular Dynamics Study of Liquid Water
TL;DR: In this paper, a sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique, subject to an effective pair potential that incorporates the principal structural effects of manybody interactions in real water.
Journal ArticleDOI
Monte Carlo studies of the dielectric properties of water-like models
J.A. Barker,R.O. Watts +1 more
TL;DR: In this article, Monte Carlo studies of the dielectric properties of water-like models were performed in order to understand the properties of the water-based models in terms of their dielectrics.
Journal ArticleDOI
Molecular Dynamics Study of Temperature Effects on Water Structure and Kinetics
TL;DR: In this article, the Ben-Naim and Stillinger effective pair potential distribution function changes with temperature in such a way as to suggest a basic hydrogen-bond rupture mechanism characterized by an excitation energy of about 2.5 kcal/mole.
Journal ArticleDOI
Central-force model for liquid water
TL;DR: In this article, a new class of Hamiltonian models of liquid water based on resolution of the monomeric unit into three effective point charges is proposed, where the three charges automatically assume the molecular structure.
Journal ArticleDOI
Monte Carlo studies of liquid water
TL;DR: In this paper, computer simulation studies are reported for the Rowlinson and Ben-Naim and Stillinger models of water-water interactions, focusing on the effects of altering the size of the system and accounting for some long-range interactions by including the Onsager reaction field.