94 search results - page 2 / 19 » Implementing peridynamics within a molecular dynamics code |
WSC
1998
13 years 6 months ago
1998
We have taken a NIST molecular dynamics simulation program (md3), which was configured as a single sequential process running on a CRAY C90 vector supercomputer, and parallelized ...
JCPHY
2011
12 years 7 months ago
2011
The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in ...
IPPS
2008
IEEE
13 years 11 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 ...
FPL
2008
Springer
13 years 6 months ago
2008
Springer
The objective of Molecular Dynamics (MD) simulations is to determine the shape of a molecule in a given biomolecular environment. These simulations are very demanding computationa...
SMA
2009
ACM
13 years 11 months ago
2009
ACM
We present the “Dynamic Packing Grid” (DPG) data structure along with details of our implementation and performance results, for maintaining and manipulating flexible molecul...