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ICA3PP
2005
Springer
13 years 11 months ago
GridMD: Program Architecture for Distributed Molecular Simulation
In the present work we describe architectural concepts of the distributed molecular simulation package GridMD. The main purpose of this work is to underline the construction patter...
Ilya Valuev
MMAS
2011
Springer
13 years 17 days ago
Scalable Bayesian Reduced-Order Models for Simulating High-Dimensional Multiscale Dynamical Systems
While existing mathematical descriptions can accurately account for phenomena at microscopic scales (e.g. molecular dynamics), these are often high-dimensional, stochastic and thei...
Phaedon-Stelios Koutsourelakis, Elias Bilionis
GRID
2007
Springer
13 years 11 months ago
Integrating multi-level molecular simulations across heterogeneous resources
— Biomolecular simulations play a key role in the study of complex biological processes at microscopic levels in which macromolecules such as proteins are involved. The simulatio...
Yudong Sun, Steve McKeever, Kia Balali-Mood, Mark ...
JCC
2006
103views more  JCC 2006»
13 years 5 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...
CPHYSICS
2004
89views more  CPHYSICS 2004»
13 years 5 months ago
Comprehensive suite of codes for plasma-edge modelling
The various aspects of plasma-edge physics are included in a comprehensive suite of codes having applications from industrial plasmas to fusion devices. Here the basic ideas, stat...
Ralf Schneider, Xavier Bonnin, Neil McTaggart, Ale...