What is Kepler?
Kepler is an open source scientific workflow. It uses the flow-based
programming paradigm in which an application can be defined as a
network of "black box"
processes between which data are exchanged across predefined
connections. These black box
processes can be reconnected to form different applications without
having to be changed internally. As such Kepler is an interactive,
visual problem-solving environment for scientific research.
Kepler provides
a platform for building and executing workflows, and supports
multiple models of computation. It is data-oriented and can handle data
streams that are
distributed across different systems in different formats.
Kepler and Molecular Dynamics simulations
Molecular dynamics simulations solve
numerically Newton's equations of motion on an atomistic or similar
model of a molecular system to obtain information about its
time-dependent properties. Molecular Dynamics is used in drug design
and material science to investigate the structure and properties of
materials.
GROMACS (Groningen Machine for
Chemical Simulations) is an open source molecular dynamics
simulation package originally developed at the University of Groningen.
Edan Scriven developed several Kepler
scientific workflows for use with databases such as the PDB database
and Gromacs.
Download Kepler scientific workflows for the Gromacs molecular dynamics simulation software on the Vislab website.
Contact
Bernard PailthorpeVislab, The University of Queensland