On Wed, Mar 31, 2010 at 12:29 PM, Egon Willighagen <
[email protected]> wrote:
> On Wed, Mar 31, 2010 at 12:23 PM, Noel O'Boyle <[email protected]>
> wrote:
> > The biggest barrier to general usage is setting up the job. Do these
> > have user interfaces? If not, can Avogadro bump this up their priority
> > list? I'll work on it from the cclib end.
>
> Bioclipse1 has a plugin [0] to run jobs via Ghemical, which interfaces
> to MOPAC7 and MPQC, and Ghemical itself is also of course a nice GUI
> for doing these things.
>
> Excellent. This influences my choice of MPQC...
> If someone is interested in porting the Bioclipse1 plugin to
> Bioclipse2, please let me know.
>
> BTW, I think it is important to note that several of these QM tools
> are distributed by Debian and Ubuntu, making them accessible to
> students easily. I wish more Blue Obelisk components were available as
> packages for Linux distributions...
>
> I think the time has come for us to review the BO components as we porbably
have more than we realise. We also need to think about branding them. I'll
kick off another thread on this
P.
> Egon
>
> 0.http://wiki.bioclipse.net/index.php?title=Ghemical_plugin
> 1.http://www.uku.fi/~thassine/projects/ghemical/<http://www.uku.fi/%7Ethassine/projects/ghemical/>
>
> --
> Post-doc @ Uppsala University
> Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
> Homepage: http://egonw.github.com/
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
--
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069
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