[gmx-developers] Workflow and Slides

Erik Lindahl lindahl at cbr.su.se
Wed Apr 16 13:08:24 CEST 2008

Hi Roland,

On Apr 16, 2008, at 1:59 AM, Roland Schulz wrote:

> 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.

I'll try to get them online tomorrow when I'm back in the lab.



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