From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Sep 25 2009 - 22:09:51 CDT

Hi,
  Can you upgrade to VMD 1.8.7? Jan did various improvements to
paratool since the version you're using, so let's start out by having
you run the latest version.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Sep 25, 2009 at 10:53:27PM -0400, Sebastian Stolzenberg wrote:
> Dear All (Dear Jan),
>
> I would like to parametrize a single aspartate molecule - just to check,
> if I get the correct charges as expected from the force field.
>
> Setting up the internal coordinates via "Edit->Edit Internal
> Coordinates->Autogenerate Internal coordinates", I get stuck with the
> error message:
>
> invalid command name "::QMtool::bondlist"
> invalid command name "::QMtool::bondlist"
> while executing
> "::QMtool::bondlist $molidbase $seltext"
> (procedure "modredundant_zmat" line 6)
> invoked from within
> "modredundant_zmat"
> (procedure "::Paratool::autogenerate_zmat" line 15)
> invoked from within
> "::Paratool::autogenerate_zmat"
> invoked from within
> ".paratool_intcoor.frame3.gen.auto invoke"
> ("uplevel" body line 1)
> invoked from within
> "uplevel #0 [list $w invoke]"
> (procedure "tk::ButtonUp" line 22)
> invoked from within
> "tk::ButtonUp .paratool_intcoor.frame3.gen.auto
> "
> (command bound to event)
>
>
>
>
> I am using VMD 1.8.6 with paratool 1.3 and qmtool 1.1.
>
> For a different molecule, I do not get this error message. I am more
> than happy to share input files, so let me know if you need them.
>
> Cheers,
> Sebastian
>
>

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
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