Hostname: page-component-cb9f654ff-d5ftd Total loading time: 0 Render date: 2025-08-30T01:58:58.541Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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.

Information

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

[1] Amundson, K. R. and Srinivasarao, M., Phys. Rev. E 58, R1211 (1998).Google Scholar
[2] Greengard, L. and Rokhlin, V., J. Comp. Phys. 73, 325 (1987).Google Scholar
[3] Greengard, L. and Rokhlin, V., Research Report YALEU/DCS/RR-602, Yale University Dept. of Computer Science (unpublished).Google Scholar
[4] McKenney, A., Pachter, R., Patnaik, S., and Adams, W., Mat. Res. Soc. Symp. Proc 408, 99 (1996).Google Scholar
[5] Nelson, M., Humphrey, W., Gursoy, A., Dalke, A., Kalé, L., Skeel, R., Schulten, K., and Kufrin, R., International Journal of Supercomputer Applications and High Performance Computing 10, 251 (1996).Google Scholar
[6] Clarke, J. A., IEEE Computational Science & Engineering 55 (1997).Google Scholar
[7] Berggren, E., Zannoni, C., Chiccoli, C., Pasini, P., and Semeria, F., Phys. Rev. E 50, 2929 (1994).Google Scholar