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Computer Simulation of LiquidsSecond Edition$
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Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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Some tricks of the trade

Some tricks of the trade

Chapter:
(p.185) 5 Some tricks of the trade
Source:
Computer Simulation of Liquids
Author(s):

Michael P. Allen

Dominic J. Tildesley

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198803195.003.0005

This chapter concentrates on practical tips and tricks for improving the efficiency of computer simulation programs. This includes the effect of using truncated and shifted potentials, and the use of table look-up and neural networks for calculating potentials. Approaches for speeding up simulations, such as the Verlet neighbour list, linked-lists and multiple timestep methods are described. The chapter then proceeds to discuss the general structure of common simulation programs; in particular the choice of the starting configuration and the initial velocities of the particles. The chapter also contains details of the overall approach to organising runs, storing the data, and checking that the program is working correctly.

Keywords:   Neighbour-lists, multiple-timesteps, linked-lists, particle-insertion, starting-configuration, equilibration

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