Boundary conditions in local electrostatics algorithms.
نویسندگان
چکیده
We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We first show how to implement constant-potential, Dirichlet boundary conditions by introducing extra Monte Carlo moves to the algorithm. Second, we show the interest of the algorithm for studying systems which require anisotropic electrostatic boundary conditions for simulating planar geometries such as membranes.
منابع مشابه
Detecting the location of the boundary layers in singular perturbation problems with general linear non-local boundary conditions
Singular perturbation problems have been studied by many mathematicians. Since the approximate solutions of these problems are as the sum of internal solution (boundary layer area) and external ones, the formation or non-formation of boundary layers should be specified. This paper, investigates this issue for a singular perturbation problem including a first order differential equation with gen...
متن کاملA MIXED PARABOLIC WITH A NON-LOCAL AND GLOBAL LINEAR CONDITIONS
Krein [1] mentioned that for each PD equation we have two extreme operators, one is the minimal in which solution and its derivatives on the boundary are zero, the other one is the maximal operator in which there is no prescribed boundary conditions. They claim it is not possible to have a related boundary value problem for an arbitrarily chosen operator in between. They have only considered lo...
متن کاملAnalytic solutions for the Stephen's inverse problem with local boundary conditions including Elliptic and hyperbolic equations
In this paper, two inverse problems of Stephen kind with local (Dirichlet) boundary conditions are investigated. In the first problem only a part of boundary is unknown and in the second problem, the whole of boundary is unknown. For the both of problems, at first, analytic expressions for unknown boundary are presented, then by using these analytic expressions for unknown boundaries and bounda...
متن کاملEfficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts
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 ch...
متن کاملThe Wave Equation in Non-classic Cases: Non-self Adjoint with Non-local and Non-periodic Boundary Conditions
In this paper has been studied the wave equation in some non-classic cases. In the rst case boundary conditions are non-local and non-periodic. At that case the associated spectral problem is a self-adjoint problem and consequently the eigenvalues are real. But the second case the associated spectral problem is non-self-adjoint and consequently the eigenvalues are complex numbers,in which two ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- The Journal of chemical physics
دوره 128 21 شماره
صفحات -
تاریخ انتشار 2008