Published in

Elsevier, Biophysical Journal, 3(98), p. 391a, 2010

DOI: 10.1016/j.bpj.2009.12.2108

American Chemical Society, Journal of Chemical Theory and Computation, 2(4), p. 217-221, 2008

DOI: 10.1021/ct700269m

Links

Tools

Export citation

Search in Google Scholar

Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations

Journal article published in 2008 by Andreas Heyden ORCID, Donald G. Truhlar
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Upload
Orange circle
Postprint: archiving restricted
Upload
Red circle
Published version: archiving forbidden
Policy details
Data provided by SHERPA/RoMEO

Abstract

We derive a Hamiltonian and present a simulation protocol for mixed-resolution systems that allows for a change in resolution of selected groups of atoms during a molecular dynamics simulation. The Hamiltonian uses a low-resolution force field for the part of the system distant from an active site (for efficiency) and an atomistic force field for the active site and its direct environment (for accuracy). A microcanonical simulation protocol conserves energy and angular and linear momentum. The method is also applicable to simulations in other ensembles.