Hello! I am trying to install votca with --dev and getting this:
done with csg Unknown progamm '--dev', I know: tools csg csg-tutorials csgapps csg-testsuite csg-manual gromacs (disable this check with --no-progcheck option) How do I get the dev version? I need to do IBI for bonded. Thanks! On Saturday, September 29, 2012 7:33:32 AM UTC+1, Valentina wrote: > > Thank you very much, Christoph! > > I already have all of the potentials:) I was just little confused with > versions and which one does IBI for bonded; and if I am not specifying > things correctly in the settigs.xml > > I think I have 1.2.3 installed atm, so I am refining non-bonded for this > system. > I have done IBI bonded with our own code already;) but I was hoping I can > do it within Votca. > > Have a good weekend, > Valentina > > > > On Friday, September 28, 2012 6:05:02 PM UTC+1, Christoph Junghans wrote: >> >> Hi, >> >> 2012/9/28 Valentina <[email protected]>: >> > Hello! >> > >> > I am a little confused here. >> > >> > I have read somewhere that Votca 1.3 (? I thought latest version is >> 1.2.3) >> > supports IBI for bonded - is this right? >> Yes, it is implemented in the devlopment version and will be released in >> 1.3. >> You can build it using the "--dev" option of build.sh, >> >> > >> > If so, how do I implement it? I have attatched my settings file (saved >> in >> > .odt,but used as .xml on the machine). This doesn't seem to do more >> then >> > fitting the nonbonded C-C potential. Am I missing something? >> There is an example in the tutorials: >> < >> http://code.google.com/p/votca/source/browse/?repo=csg-tutorials#hg%2Fhexane%2Fibi_bonded> >> >> >> >> Your settings file looks good, except you will need an xml mapping >> file (cg.inverse.map) to make VOTCA understand. which atoms belong to >> which bond and angle. >> Have a look at hexane_cg.xml in above example. The best is to run >> csg_stat with "--cg map.xml" option by hand first to see if the >> distributions are right. >> And there is one more glitch, every bonded interaction will need a >> potential input (pot.in file). >> >> Cheers, >> >> Christoph >> >> > >> > Many thanks! >> > Valentina >> > >> > -- >> > You received this message because you are subscribed to the Google >> Groups >> > "votca" group. >> > To view this discussion on the web visit >> > https://groups.google.com/d/msg/votca/-/YpupeBEK0_4J. >> > To post to this group, send email to [email protected]. >> > To unsubscribe from this group, send email to >> > [email protected]. >> > For more options, visit this group at >> > http://groups.google.com/group/votca?hl=en. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de >> > -- You received this message because you are subscribed to the Google Groups "votca" group. To view this discussion on the web visit https://groups.google.com/d/msg/votca/-/56wJuKUTv7kJ. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
