Orca does indeed look interesting. For those who care about such things, however, orca is unfortunately not open-source. It falls into the category that Pirhadi et al. refer to as "source-available" licenses: https://orcaforum.cec.mpg.de/license.html
-greg On Thu, Aug 18, 2016 at 2:38 PM, jay patel <jaypate...@gmail.com> wrote: > Thanks for referencing Pirhadi et al's recent paper, it looks like one of > the the most comprehensive list I have come across. > > I can highly recommend ORCA (https://orcaforum.cec.mpg.de/) for > performing all kinds of DFT and ab initio calculations. I have used it on a > standalone basis as well as with a GUI called gabedit ( > http://gabedit.sourceforge.net/). I saw Pirhadi's paper mention couple of > other GUI for ORCA too but I haven't had a chance to use it yet. > > On Thu, Aug 18, 2016 at 8:06 AM, Rajarshi Guha <rajarshi.g...@gmail.com> > wrote: > >> There is a nice listing of open tools by Pirhadi et al and covers the >> spectrum from cheminformatics to computational chemistry >> >> http://www.sciencedirect.com/science/article/pii/S1093326316301188 >> >> On Thu, Aug 18, 2016 at 5:13 AM, Peter Murray-Rust <pm...@cam.ac.uk> >> wrote: >> >>> I have been talking with the Computational Crystallography group in >>> Cambridge/LMB who develop ligand dictionaries for protein crystallography >>> and are building their system with Open software (and Open data from >>> Crystallography Open Database). >>> >>> I have suggested that there are Open tools that they may not yet have >>> discovered. They have needs for (at least): >>> * 2-D chemical editor and display >>> * 3-D editor >>> * atom typing >>> * computational chemistry (e.g. DFT) >>> * chemical database software >>> >>> They have filled some of this themselves, and use RDKIT, but would >>> benefit from other components. I pointed them at JChempaint - which has >>> matured a lot since I last used it. I have also suggested NWChem. >>> >>> I am not up-to-date with all the Open software. Do we have a list of >>> tools in this area? If not, perhaps people can respond to the list? It >>> would be a useful update. >>> >>> >>> -- >>> Peter Murray-Rust >>> Reader in Molecular Informatics >>> Unilever Centre, Dep. Of Chemistry >>> University of Cambridge >>> CB2 1EW, UK >>> +44-1223-763069 >>> >>> ------------------------------------------------------------ >>> ------------------ >>> >>> _______________________________________________ >>> Blueobelisk-discuss mailing list >>> Blueobelisk-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss >>> >>> >> >> >> -- >> Rajarshi Guha | http://blog.rguha.net >> NIH Center for Advancing Translational Science >> >> ------------------------------------------------------------ >> ------------------ >> >> _______________________________________________ >> Blueobelisk-discuss mailing list >> Blueobelisk-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss >> >> > > ------------------------------------------------------------ > ------------------ > > _______________________________________________ > Blueobelisk-discuss mailing list > Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss > >
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