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...
A new approach is proposed to generate workflow scenarios of scientific applications such as Molecular Dynamics and Monte-Carlo simulations in a distributed environment. The approa...
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 ...
Molecular Dynamics applications enhance our understanding of biological phenomena through bio-molecular simulations. Large-scale parallelization of MD simulations is challenging b...
The advent of general purpose graphics processing units (GPGPU's) brings about a whole new platform for running numerically intensive applications at high speeds. Their multi-...
Michela Taufer, Omar Padron, Philip Saponaro, Sand...