title: Overcoming the Barrier on Time Step Size in Multiscale Molecular Dynamics Simulation of Molecular Liquids.
abstract: We 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.
authors.affiliation: Department of Mechanical Engineering, University of Alberta , Mechanical Engineering Bldg. 4-9, Edmonton, AB, T6G 2G8, Canada.|National Institute for Nanotechnology , 11421 Saskatchewan Dr., Edmonton, Alberta, T6G 2M9, Canada.|Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine , 1 Svientsitskii Street, UA-79011, Lviv, Ukraine.
authors.forename: Igor P
authors.initials: IP
authors.lastname: Omelyan
authors.affiliation: Department of Mechanical Engineering, University of Alberta , Mechanical Engineering Bldg. 4-9, Edmonton, AB, T6G 2G8, Canada.|National Institute for Nanotechnology , 11421 Saskatchewan Dr., Edmonton, Alberta, T6G 2M9, Canada.
authors.forename: Andriy
authors.initials: A
authors.lastname: Kovalenko