592 search results - page 7 / 119 » Large Scale Simulation of Parallel Molecular Dynamics |
CPHYSICS
2008
13 years 8 months ago
2008
A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
ICA3PP
2005
Springer
14 years 1 months ago
2005
Springer
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...
IBMRD
2008
13 years 8 months ago
2008
IPPS
2008
IEEE
14 years 2 months ago
2008
IEEE
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 ...
CPHYSICS
2006
13 years 8 months ago
2006
State-of-the-art molecular dynamics (MD) simulations generate massive datasets involving billion-vertex chemical bond networks, which makes data mining based on graph algorithms s...