A multiple time step scheme for multiresolved models of Macromolecules

Nicodemo Di Pasquale, Richard J. Gowers, Paola Carbone

    Research output: Contribution to journalArticlepeer-review


    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 therefore be used. In this manuscript, we propose a simple MTS algorithm which approximates for a specific number of integration steps the slow coarse-grained bead-bead interactions with a Taylor series approximation while the atom-atom ones are integrated every time step. The procedure is applied to a previously developed hybrid model of a melt of atactic polystyrene (di Pasquale, Marchisio, and Carbone, J. Chem. Phys. 2012, 137, 164111). The results show that structure, local dynamics, and free diffusion of the model are not altered by the application of the integration scheme which can confidently be used to simulate multiresolved models of polymer melts. © 2014 Wiley Periodicals, Inc. In the dual-resolved model, bead-bead and atom-atom interactions are sampled with two different timestep values. For k timesteps, bead-bead forces are approximated with their Taylor expansion. © 2014 Wiley Periodicals, Inc.
    Original languageEnglish
    Pages (from-to)1199-1207
    Number of pages8
    JournalJournal of Computational Chemistry
    Issue number16
    Publication statusPublished - 15 Jun 2014


    • hybrid molecular models
    • molecular dynamics
    • multiple time step
    • multiscale modeling
    • polymers


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