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 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.
