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VISUALIZATION
2002
IEEE
14 years 3 months ago
Visualizing Dynamic Molecular Conformations
The bioactivity of a molecule strongly depends on its metastable conformational shapes and the transitions between these. Therefore, conformation analysis and visualization is a b...
Johannes Schmidt-Ehrenberg, Daniel Baum, Hans-Chri...
JCC
2006
103views more  JCC 2006»
13 years 10 months ago
Flooding in GROMACS: Accelerated barrier crossings in molecular dynamics
: The major bottleneck of today's atomistic molecular dynamics (MD) simulations is that because of the enormous computational effort involved, only processes at nanoseconds to...
Oliver F. Lange, Lars V. Schäfer, Helmut Grub...
IRREGULAR
1998
Springer
14 years 2 months ago
Modeling Dynamic Load Balancing in Molecular Dynamics to Achieve Scalable Parallel Execution
To achieve scalable parallel performance in Molecular Dynamics Simulation, we have modeled and implemented several dynamic spatial domain decomposition algorithms. The modeling is ...
Lars S. Nyland, Jan Prins, Ru Huai Yun, Jan Herman...
ERSA
2004
130views Hardware» more  ERSA 2004»
13 years 11 months ago
Computing Lennard-Jones Potentials and Forces with Reconfigurable Hardware
Abstract-- Technological advances have made FPGAs an attractive platform for the acceleration of complex scientific applications. These applications demand high performance and hig...
Ronald Scrofano, Viktor K. Prasanna
ICS
2009
Tsinghua U.
14 years 5 months ago
Dynamic topology aware load balancing algorithms for molecular dynamics applications
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
Abhinav Bhatele, Laxmikant V. Kalé, Sameer ...