Yes, you are absolutely right. I forgot there is meant to be some order.
Thank you!
On Tuesday, October 16, 2012 3:29:01 PM UTC+1, Christoph Junghans wrote:
>
> 2012/10/16 Valentina <valentina...@yahoo.co.uk <javascript:>>:
> > 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 <valentina...@yahoo.co.uk>:
> >>> > 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
> >>> >
> >>> > --
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> >>> > https://groups.google.com/d/msg/votca/-/YpupeBEK0_4J.
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> >>>
> >>>
> >>>
> >>> --
> >>> Christoph Junghans
> >>> Web: http://www.compphys.de
> >
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> >
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>
>
> --
> Christoph Junghans
> Web: http://www.compphys.de
>
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