Model reduction of rigid-body molecular dynamics via generalized multipole potentials

Paul N. Patrone, Andrew Dienstfrey, and G. B. McFadden
Phys. Rev. E 100, 063302 – Published 10 December 2019

Abstract

Motivated by the challenges of uncertainty quantification for coarse-grained (CG) molecular dynamics, we investigate the role of perturbation theory in model reduction of classical systems. In particular, we consider the task of coarse-graining rigid bodies in the context of generalized multipole potentials that have controllable levels of accuracy relative to their atomistic counterparts. We show how the multipole framework yields a hierarchy of models that systematically connects a CG “point molecule” approximation to the exact dynamics. We use these results to understand when and how the CG models fail to describe atomistic dynamics at the trajectory level and develop asymptotic error estimates for approximate molecular potential energies. Implications for other model-reduction strategies are also discussed. Key findings of this work are that (i) omitting rotational energy introduces significant error when coarse-graining and (ii) attention to symmetry can improve accuracy of “point-molecule” approximations. Analytical derivations and numerical results support these conclusions. Relevance to nonrigid bodies is also discussed.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 24 July 2019

DOI:https://doi.org/10.1103/PhysRevE.100.063302

Published by the American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsNonlinear Dynamics

Authors & Affiliations

Paul N. Patrone*, Andrew Dienstfrey, and G. B. McFadden

  • National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA

  • *paul.patrone@nist.gov

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 100, Iss. 6 — December 2019

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review E

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×