A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 2834800
Author(s) Devereux, Mike; Raghunathan, Shampa; Fedorov, Dmitri G.; Meuwly, Markus
Author(s) at UniBasel Meuwly, Markus
Year 2014
Title A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations
Journal Journal of Chemical Theory and Computation
Volume 10
Number 10
Pages / Article-Number 4229-4241
Abstract A truncated multipole expansion can be re-expressed exactly using an appropriate arrangement of point charges. This means that groups of point charges that are shifted away from nuclear coordinates can be used to achieve accurate electrostatics for molecular systems. We introduce a multipolar electrostatic model formulated in this way for use in computationally efficient multipolar molecular dynamics simulations with well-defined forces and energy conservation in NVE (constant number-volume-energy) simulations. A framework is introduced to distribute torques arising from multipole moments throughout a molecule, and a refined fitting approach is suggested to obtain atomic multipole moments that are optimized for accuracy and numerical stability in a force field context. The formulation of the charge model is outlined as it has been implemented into CHARMM, with application to test systems involving H2O and chlorobenzene. As well as ease of implementation and computational efficiency, the approach can be used to provide snapshots for multipolar QM/MM calculations in QM/MM-MD studies and easily combined with a standard point-charge force field to allow mixed multipolar/point charge simulations of large systems.
Publisher American Chemical Society
ISSN/ISBN 1549-9626
edoc-URL http://edoc.unibas.ch/dok/A6338884
Full Text on edoc No
Digital Object Identifier DOI 10.1021/ct500511t
ISI-Number 000343196300007
Document type (ISI) Article
 
   

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