Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. II. Canonical and isokinetic ensembles

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DOIResolve DOI: http://doi.org/10.1063/1.3669385
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TypeArticle
Journal titleJournal of Chemical Physics
ISSN0021-9606
Volume135
Issue23
Article number234107
SubjectAmbient waters; Complex fluids; Equilibrium properties; Molecular dynamics simulations; Multiple time scale; Time step; Time stepping technique; Translational motions; Dynamics; Molecular dynamics
AbstractWe have developed several multiple time stepping techniques to overcome the limitations on efficiency of molecular dynamics simulations of complex fluids. They include the modified canonical and isokinetic schemes, as well as the extended isokinetic Nosé-Hoover chain approach. The latter generalizes the method of Minary, Tuckerman, and Martyna for translational motion [Phys. Rev. Lett. 93, 150201 (2004)]10.1103/PhysRevLett.93.150201 to systems with both translational and orientational degrees of freedom. Although the microcanonical integrators are restricted to relatively small outer time steps of order of 16fs, we show on the basis of molecular dynamics simulations of ambient water that in the canonical and isokinetic thermostats the size of these steps can be increased to 50 and 75fs, respectively (at the same inner time step of 4fs). Within the generalized isokinetic Nosé-Hoover chain algorithm we have derived, huge outer time steps of order of 500fs can be used without losing numerical stability and affecting equilibrium properties © 2011 Canadian crown.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); Security and Disruptive Technologies
Peer reviewedYes
NPARC number21271984
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Record identifier604bfa00-3e94-4df3-8b7e-67fb71f5ade6
Record created2014-05-15
Record modified2017-03-23
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