On 23 May 2013 18:15, Geoffrey Hutchison <[email protected]> wrote:
> I've been silent on the lists, since I'm hard at work getting tenure (the
> package gets submitted in early August).
>
> But I had a brainstorm about some of the features we've discussed, like
> Packmol -- which is a Fortran code. While we can supply binaries and detect
> if the program is available at run-time, it might be nice to offer some of
> these programs as web applications as well.
>
> Right now, we offer integration with PubChem, the NIH resolver (also for
> compound naming) and a few other web services.
>
> But it'd be pretty easy to offer a web app that runs Packmol. A similar
> Fortran program which might be useful is symmol, which detects point group
> symmetry and can "symmetrize" molecules.
>
> To be clear, these programs are already available, and I'd suggest making
> the webapp interface layer available as open source (probably BSD-license).
> I'm just thinking that for many users and for development purposes, a
> webapp would be useful (i.e., no need to get a Fortran compiler for Windows
> or Mac).
>
> Thoughts?
>
I think that sounds like a really good idea.
I've always thought that it would be great to work towards a kind of
eco-system of tools with Avogadro sitting in the middle and providing the
interface to all of them and creating a really powerful modelling
environment - something a bit like CCP4 have (http://www.ccp4.ac.uk/).
There are so many helpful tools out there, but many aren't known about or
difficult to integrate together. Avogadro could provide that glue and make
them easy to use too.
I don't know whether that would work best as a distributed software bundle,
or as something that calls on webapps, but then there's no reason why a
mixture of both wouldn't work.
Best wishes,
Jens
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