[gmx-developers] Workflow and Slides

[Roland Schulz]

Hi,

to follow up on the discussion on the workshop to keep a trace of the
different gromacs tools. I haven't used any tool so far (so please
tell me when you know more), but I wanted to share what I found.

There is a workflow system with gromacs support:

http://www.vislab.uq.edu.au/research/workflows/gromacs_workflow.html
http://www.vislab.uq.edu.au/research/workflows/kepler.html

The problem is that one has to set up the steps as workflow and thus
it doesn't seem to be as easy to use as calling the tools directly and
thus seems to be not suited for typical exporative tasks.

There is a much more dynamical workflow with provenance, which is
meant for explorative tasks and creates trails from these actions. The
problem is it is focused on visualization:
http://www.vistrails.org/index.php/Main_Page

I would think a general tool (like Kepler)  focused on trails and not
prescripted workflows (like Vistrails) would resemble what we
discussed. But at least I couldn't find something like that yet.

BTW: Are the presentation slides already online? And if yes where do I
find them? Thanks.

Roland