Study of Integration Algorithm and Time Step on Molecular Dynamic Simulation
نویسندگان
چکیده
A simulation is reliable when the simulation time is much longer than the relaxation time of the quantities in question. The aim of this work is to address the question when Molecular Dynamics (MD) simulation is reliable and how it depends on the integration algorithms and optimal time step. There were certain problems related to the choice of integration algorithms on Molecular Dynamics simulations. The effect of time step on convergence to equilibrium in Molecular Dynamics simulation has been studied.
منابع مشابه
A Modified Multi Time Step Integration for Dynamic Analysis
In this paper new implicit higher order accuracy (N-IHOA) time integration based on assumption of constant time step is presented for dynamic analysis. This method belongs to the category of the multi time step integrations. Here, current displacement and velocity are assumed to be functions of the velocities and accelerations of several previous time steps, respectively. This definition causes...
متن کاملDynamic Fracture Analysis Using an Uncoupled Arbitrary Lagrangian Eulerian Finite Element Formulation
This paper deals with the implementation of an efficient Arbitrary Lagrangian Eulerian (ALE) formulation for the three dimensional finite element modeling of mode I self-similar dynamic fracture process. Contrary to the remeshing technique, the presented algorithm can continuously advance the crack with the one mesh topology. The uncoupled approach is employed to treat the equations. So, each t...
متن کاملDynamic Obstacle Avoidance by Distributed Algorithm based on Reinforcement Learning (RESEARCH NOTE)
In this paper we focus on the application of reinforcement learning to obstacle avoidance in dynamic Environments in wireless sensor networks. A distributed algorithm based on reinforcement learning is developed for sensor networks to guide mobile robot through the dynamic obstacles. The sensor network models the danger of the area under coverage as obstacles, and has the property of adoption o...
متن کاملApplication of A Simulation Algorithm for Dynamic and Nonlinear Analysis of A Liquid Propellant Engine
In this paper application of a simulation algorithm for dynamic and nonlinear analysis of a specific liquid propellant engine is presented. The mathematical model of the engine includes a set of nonlinear algebraic equations which is coupled with a set of time varying differential equations. In contrast to the existing liquid propellant simulation algorithms, the presented work does not depend ...
متن کاملSimulation of Strap-On Boosters Separation in the Atmosphere
A numerical dynamic-aerodynamic interface for simulating the separation dynamics of constrained strap-on boosters jettisoned in the atmosphere is presented. A 6-DOF multi body dynamic solver ،using Constraint Force Equation Methodology is coupled with a numerical time dependent Euler flow solver. An automatic dynamic mesh updating procedure is employed using smoothing and l...
متن کامل