A multiple time step scheme for multiresolved models of Macromolecules
Article first published online: 26 MAR 2014
Copyright © 2014 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 16, pages 1199–1207, 15 June 2014
How to Cite
How to cite this article: J. Comput. Chem. 2014, 35, 1199–1207. DOI: 10.1002/jcc.23594, , .
- Issue published online: 8 MAY 2014
- Article first published online: 26 MAR 2014
- Manuscript Accepted: 6 MAR 2014
- Manuscript Revised: 4 MAR 2014
- Manuscript Received: 4 AUG 2013
- BBSRC. Grant Number: BB/J014478/1
- molecular dynamics;
- multiscale modeling;
- hybrid molecular models;
- multiple time step
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.