Overcoming the barrier on time step size in multiscale molecular dynamics simulation of molecular liquids

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DOIResolve DOI: http://doi.org/10.1021/ct200157x
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TypeArticle
Journal titleJournal of Chemical Theory and Computation
ISSN1549-9618
1549-9626
Volume8
Issue1
Pages616; # of pages: 11
AbstractWe propose and validate a new multiscale technique, the extrapolative isokinetic Nóse–Hoover chain orientational (EINO) motion multiple time step algorithm for rigid interaction site models of molecular liquids. It nontrivially combines the multiple time step decomposition operator method with a specific extrapolation of intermolecular interactions, complemented by an extended isokinetic Nosé–Hoover chain approach in the presence of translational and orientational degrees of freedom. The EINO algorithm obviates the limitations on time step size in molecular dynamics simulations. While the best existing multistep algorithms can advance from a 5 fs single step to a maximum 100 fs outer step, we show on the basis of molecular dynamics simulations of the TIP4P water that our EINO technique overcomes this barrier. Specifically, we have achieved giant time steps on the order of 500 fs up to 5 ps, which now become available in the study of equilibrium and conformational properties of molecular liquids without a loss of stability and accuracy.
Publication date
LanguageEnglish
AffiliationNational Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NPARC number21268971
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Record identifier0d7102fc-fdd4-41f1-b901-b1bd0bcc1460
Record created2013-11-28
Record modified2016-05-09
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