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JCC
2000
66views more  JCC 2000»
13 years 7 months ago
The molecular modeling toolkit: A new approach to molecular simulations
The Molecular Modeling Toolkit is a library that implements common molecular simulation techniques, with an emphasis on biomolecular simulations. It uses modern software engineeri...
Konrad Hinsen
ICPP
2006
IEEE
14 years 1 months ago
Scalable Time-Parallelization of Molecular Dynamics Simulations in Nano Mechanics
— Molecular Dynamics (MD) is an important atomistic simulation technique, with widespread use in computational chemistry, biology, and materials. An important limitation of MD is...
Yanan Yu, Ashok Srinivasan, Namas Chandra
IBMRD
2008
52views more  IBMRD 2008»
13 years 7 months ago
Massively parallel molecular dynamics simulations of lysozyme unfolding
Ruhong Zhou, Maria Eleftheriou, Chung-Chau Hon, Ro...
IPPS
2007
IEEE
14 years 1 months ago
Porting the GROMACS Molecular Dynamics Code to the Cell Processor
The Cell processor offers substantial computational power which can be effectively utilized only if application design and implementation are tuned to the Cell architecture. In th...
Stephen Olivier, Jan Prins, Jeff Derby, Ken V. Vu
IPPS
2008
IEEE
14 years 1 months ago
Model-guided performance tuning of parameter values: A case study with molecular dynamics visualization
In this paper, we consider the interaction between application programmers and tools that automatically search a space of application-level parameters that are believed to impact ...
Yiinju L. Nelson, Bhupesh Bansal, Mary W. Hall, Ai...