Here's another one...Octopus http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page
On 31 March 2010 13:28, Peter Murray-Rust <[email protected]> wrote: > > > 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/ >> >> -- >> 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 > ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
