Hi,
On Thu, May 23, 2013 at 7:15 PM, 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.
>
That would be nice but Packmol does require significant resources to run.
Is there any infrastructure for this to run on available?
> 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).
Tim
>
>
Thoughts?
> -Geoff
>
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