Fernandes Miguel X, de la Torre José García
Departamento de Química-Física, Facultad de Química, Universidad de Murcia, Campus de Espinardo, 30071 Murcia, Spain.
Biophys J. 2002 Dec;83(6):3039-48. doi: 10.1016/S0006-3495(02)75309-5.
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.
我们开发了一种布朗动力学模拟算法，用于在存在电场或任何其他外部因素的情况下，生成任意形状的孤立刚性粒子的布朗轨迹。从可以使用现有HYDRO软件计算的广义扩散张量开始，新程序BROWNRIG（包括针对外部因素的特定案例子程序）进行模拟，随后对模拟结果进行分析以提取可观测的动态特性。我们提供了该方法的各种应用示例，这些示例既作为其性能的测试，也说明了其适用性。示例包括自由扩散、电场中的传输以及受限环境中的扩散。
