2012/10/16 Valentina <[email protected]>: > 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) I guess, you mixed up the order, "--dev" has to come before the program names: $ ./build.sh --prefix ${prefix} --dev tools csg
Christoph > > 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. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. 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.
