Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

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Variable timestep algorithm for molecular dynamics simulation of non-equilibrium processes

A simple, yet robust variable timestep algorithm is developed for use in molecular dynamics simulations of energetic processes. Single-particle Kepler orbits are studied to study the relationship between trajectory properties and the critical timestep for constant integration error. Over a wide vari...

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Bibliographic Details
Main Authors:	Marks, Nigel, Robinson, M.
Format:	Journal Article
Published:	Elsevier 2015
Online Access:	http://hdl.handle.net/20.500.11937/11578

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