Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts

被引:41
作者
Arnold, Axel [1 ]
Breitsprecher, Konrad [1 ]
Fahrenberger, Florian [1 ]
Kesselheim, Stefan [1 ]
Lenz, Olaf [1 ]
Holm, Christian [1 ]
机构
[1] Univ Stuttgart, Inst Computat Phys, D-70569 Stuttgart, Germany
关键词
computer simulation; electrostatics; implicit solvent; dielectric contrast; PERIODIC BOUNDARY-CONDITIONS; PARTICLE MESH EWALD; SLAB GEOMETRIES; IONIC LIQUIDS; SUMS; SIMULATION; SUMMATION; SYSTEMS; CAPACITANCE; POTENTIALS;
D O I
10.3390/e15114569
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Coarse-grained models of soft matter are usually combined with implicit solvent models that take the electrostatic polarizability into account via a dielectric background. In biophysical or nanoscale simulations that include water, this constant can vary greatly within the system. Performing molecular dynamics or other simulations that need to compute exact electrostatic interactions between charges in those systems is computationally demanding. We review here several algorithms developed by us that perform exactly this task. For planar dielectric surfaces in partial periodic boundary conditions, the arising image charges can be either treated with the MMM2D algorithm in a very efficient and accurate way or with the electrostatic layer correction term, which enables the user to use his favorite 3D periodic Coulomb solver. Arbitrarily-shaped interfaces can be dealt with using induced surface charges with the induced charge calculation (ICC*) algorithm. Finally, the local electrostatics algorithm, MEMD(Maxwell Equations Molecular Dynamics), even allows one to employ a smoothly varying dielectric constant in the systems. We introduce the concepts of these three algorithms and an extension for the inclusion of boundaries that are to be held fixed at a constant potential (metal conditions). For each method, we present a showcase application to highlight the importance of dielectric interfaces.
引用
收藏
页码:4569 / 4588
页数:20
相关论文
共 49 条
[1]  
[Anonymous], 1999, CLASSICAL ELECTRODYN
[2]   Efficient methods to compute long-range interactions for soft matter systems [J].
Arnold, A ;
Holm, C .
ADVANCED COMPUTER SIMULATION APPROACHES FOR SOFT MATTER SCIENCES II, 2005, 185 :59-109
[3]   A novel method for calculating electrostatic interactions in 2D periodic slab geometries [J].
Arnold, A ;
Holm, C .
CHEMICAL PHYSICS LETTERS, 2002, 354 (3-4) :324-330
[4]  
Arnold A, 2002, J CHEM PHYS, V117, P2496, DOI 10.1063/1.1491955
[5]   MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries [J].
Arnold, A ;
Holm, C .
COMPUTER PHYSICS COMMUNICATIONS, 2002, 148 (03) :327-348
[6]  
Arnold A., 2013, PHYS REV E UNPUB
[7]  
Arnold A., 2013, MESHFREE METHODS PAR, V89, P1, DOI DOI 10.1007/978-3-642-32979-1_1
[8]   Simulations of non-neutral slab systems with long-range electrostatic interactions in two-dimensional periodic boundary conditions [J].
Ballenegger, V. ;
Arnold, A. ;
Cerda, J. J. .
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (09)
[9]  
Bastian P., 2006, P 19 S SIM TECHN
[10]  
Bastian P, 2010, KYBERNETIKA, V46, P294