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CPHYSICS
2008
121views more  CPHYSICS 2008»
13 years 6 months ago
A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, ...
IPPS
2006
IEEE
14 years 9 days ago
Parallel implementation of the replica exchange molecular dynamics algorithm on Blue Gene/L
The Replica Exchange method is a popular approach for studying the folding thermodynamics of small to modest size proteins in explicit solvent, since it is easily parallelized. Ho...
Maria Eleftheriou, Aleksandr Rayshubskiy, Jed W. P...
IPPS
1999
IEEE
13 years 10 months ago
Large Scale Simulation of Particulate Flows
Simulations of particles in fluid flows are of great interest to numerous industries using sedimentation, fluidization, lubricated transport, and hydraulic fracturing of hydrocarb...
Ahmed H. Sameh, Vivek Sarin
ESCIENCE
2007
IEEE
13 years 10 months ago
A Scalable and Efficient Prefix-Based Lookup Mechanism for Large-Scale Grids
Data sources, storage, computing resources and services are entities on Grids that require mechanisms for publication and lookup. A discovery service relies on efficient lookup to...
Philip Chan, David Abramson
ICPP
2006
IEEE
14 years 10 days ago
Salsa: Scalable Asynchronous Replica Exchange for Parallel Molecular Dynamics Applications
— This paper presents Salsa, a novel, decentralized and asynchronous realization of the “replica exchange” algorithm for simulating the structure, function, folding, and dyna...
Li Zhang, Manish Parashar, Emilio Gallicchio, Rona...