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] <javascript:>>: > > 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]<javascript:>. > > > To unsubscribe from this group, send email to > > [email protected] <javascript:>. > > 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/-/XV1D68Tqo9IJ. 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.
