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Large Scale Molecular Dynamics Simulations of a Liquid Crystalline Droplet with Fast Multipole Implementations

Published online by Cambridge University Press:  10 February 2011

Zhiqiang Wang ,
James Lupo ,
Soumya S. Patnaik ,
Alan McKenney  and
Ruth Pachter
Zhiqiang Wang
Affiliation:
Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson AFB, OH 45433-7702
James Lupo
Affiliation:
Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson AFB, OH 45433-7702
Soumya S. Patnaik
Affiliation:
Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson AFB, OH 45433-7702
Alan McKenney
Affiliation:
Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson AFB, OH 45433-7702
Ruth Pachter
Affiliation:
Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/MLPJ, Wright-Patterson AFB, OH 45433-7702
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Abstract

The Fast Multipole Method (FMM) offers an efficient way (order O(N)) to handle long range electrostatic interactions, thus enabling more realistic molecular dynamics simulations of large molecular systems. The performance of the fast molecular dynamics (FMD) code, a parallel MD code being developed in our group, using the three-dimensional fast multipole method, shows a good speedup. The application to the full atomic-scale molecular dynamics simulation of a liquid crystalline droplet of 4-n-pentyl-4'-cyanobiphenyl (5CB) molecules, of size 35,872 atoms, shows strong surface effects on various orientational order parameters.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 191
Copyright
Copyright © Materials Research Society 1999

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