31.03.10, 15:05, "Noel O'Boyle" <[email protected]>:
> Here's another one...Octopus > http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page I wouldn't trust developers who call TDDFT "ab initio" method :) > On 31 March 2010 13:28, Peter Murray-Rust wrote: > > > > > > On Wed, Mar 31, 2010 at 12:29 PM, Egon Willighagen > > wrote: > >> > >> On Wed, Mar 31, 2010 at 12:23 PM, Noel O'Boyle > >> 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 -- Regards, Konstantin Здесь спама нет http://mail.yandex.ru/nospam/sign ------------------------------------------------------------------------------ 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
