title: Brownian dynamics simulation of rigid particles of arbitrary shape in external fields.
abstract: We have developed a Brownian dynamics simulation algorithm to generate Brownian trajectories of an isolated, rigid particle of arbitrary shape in the presence of electric fields or any other external agents. Starting from the generalized diffusion tensor, which can be calculated with the existing HYDRO software, the new program BROWNRIG (including a case-specific subprogram for the external agent) carries out a simulation that is analyzed later to extract the observable dynamic properties. We provide a variety of examples of utilization of this method, which serve as tests of its performance, and also illustrate its applicability. Examples include free diffusion, transport in an electric field, and diffusion in a restricting environment.
authors.affiliation: Departamento de Química-Física, Facultad de Química, Universidad de Murcia, Campus de Espinardo, 30071 Murcia, Spain.
authors.forename: Miguel X
authors.initials: MX
authors.lastname: Fernandes
authors.forename: José García
authors.initials: JG
authors.lastname: de la Torre
mesh_terms: D000465:Algorithms; D016880:Anisotropy; D001692:Biological Transport / Q000502:physiology / Q000528:radiation effects; D003102:Colloids / Q000737:chemistry; D003198:Computer Simulation; D004058:Diffusion; D004574:Electromagnetic Fields; D018056:Hemorheology / Q000379:methods; D006801:Humans; D007074:Immunoglobulin G / Q000737:chemistry; D002479:Inclusion Bodies / Q000737:chemistry; D008055:Lipids / Q000737:chemistry; D046911:Macromolecular Substances; D008954:Models, Biological; D008956:Models, Chemical; D015233:Models, Statistical; D009038:Motion; D010316:Particle Size; D012212:Rheology / Q000379:methods*; D012399:Rotation; D055672:Static Electricity
chemical_list: D003102:Colloids; D007074:Immunoglobulin G; D008055:Lipids; D046911:Macromolecular Substances