scholarly journals Zero-Dipole Summation Method for Precisely Estimating Electrostatic Interactions in Molecular Simulation

2012 ◽  
Vol 102 (3) ◽  
pp. 401a
Author(s):  
Ikuo Fukuda ◽  
Narutoshi Kamiya ◽  
Haruki Nakamura
Keyword(s):  
Molecular Simulation ◽  
Electrostatic Interactions ◽  
Summation Method

scholarly journals Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide

2014 ◽  
Vol 169 ◽  
pp. 343-357 ◽  
Author(s):  
John A. Baker ◽  
Jonathan. D. Hirst
Keyword(s):  
Carbon Dioxide ◽  
Electrostatic Interactions ◽  
Summation Method ◽  
Clock Time ◽  
Graphical Processing Units ◽  
Damping Parameter ◽  
Pure Carbon ◽  
Graphical Processing ◽  
Gpu Architectures ◽  
Pure Carbon Dioxide

Traditionally, electrostatic interactions are modelled using Ewald techniques, which provide a good approximation, but are poorly suited to GPU architectures. We use the GPU versions of the LAMMPS MD package to implement and assess the Wolf summation method. We compute transport and structural properties of pure carbon dioxide and mixtures of carbon dioxide with either methane or difluoromethane. The diffusion of pure carbon dioxide is indistinguishable when using the Wolf summation method instead of PPPM on GPUs. The optimum value of the potential damping parameter, α, is 0.075. We observe a decrease in accuracy when the system polarity increases, yet the method is robust for mildly polar systems. We anticipate the method can be used for a number of techniques, and applied to a variety of systems. Substitution of PPPM can yield a two-fold decrease in the wall-clock time.

scholarly journals Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

2019 ◽  
Vol 485 ◽  
pp. 239-247 ◽  
Author(s):  
Sebastián Caro-Ortiz ◽  
Remco Hens ◽  
Erik Zuidema ◽  
Marcello Rigutto ◽  
David Dubbeldam ◽  
...  
Keyword(s):  
Force Field ◽  
Molecular Simulation ◽  
Electrostatic Interactions ◽  
Field Performance ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

scholarly journals Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”

2021 ◽  
Author(s):  
Kai Langenbach ◽  
Maximilian Kohns
Keyword(s):  
Functional Equation ◽  
Molecular Simulation ◽  
Relative Permittivity ◽  
Electrostatic Interactions ◽  
Model Fluids ◽  
Dipolar Model

Correction to “Relative Permittivity of Dipolar Model Fluids from Molecular Simulation and from the Co-Oriented Fluid Functional Equation for Electrostatic Interactions”

scholarly journals Combined Experimental and Molecular Simulation Study of Insulin–Chitosan Complexation Driven by Electrostatic Interactions

2019 ◽  
Vol 60 (2) ◽  
pp. 854-865 ◽  
Author(s):  
Cecilia Prudkin-Silva ◽  
Oscar E. Pérez ◽  
Karina D. Martínez ◽  
Fernando L. Barroso da Silva
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Electrostatic Interactions
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