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Cover Image, Volume 35, Issue 16
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23635
Subject(s) - cover (algebra) , atom (system on chip) , computer science , image (mathematics) , simple (philosophy) , polystyrene , volume (thermodynamics) , series (stratigraphy) , algorithm , combinatorics , chemistry , artificial intelligence , polymer , physics , mathematics , thermodynamics , geology , parallel computing , paleontology , mechanical engineering , philosophy , organic chemistry , epistemology , engineering
In hybrid particle models where coarse‐grained beads and atoms are used simultaneously, two clearly separate time scales are mixed. If such models are used in molecular dynamics simulations, a multiple time step (MTS) scheme can be applied. On page 1199 (DOI: 10.1002/jcc.23594 ), Nicodemo Di Pasquale, Richard J. Gowers, and Paola Carbone propose a simple MTS algorithm that approximates, for a specific number of integration steps, the slow coarsegrained bead–bead interactions with a Taylor series approximation while the atom–atom ones are integrated every time step. They apply this procedure to a hybrid atom–bead polystyrene melt and show that the correct structural and dynamical properties of the polymer are preserved.