VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Oct 23 2013 - 10:09:02 CDT

Hi,
  What version of Gaussian are you using with ffTK? Do you have a log
file you can share with us? (gzip it preferably) The error appears to
be occuring during loading of a Gaussian log file, and it would seem
that ffTK is missing an atom count for some reason.

Cheers,
  John Stone

On Wed, Oct 23, 2013 at 04:03:37PM +0100, Shane O Mahony wrote:
> Yes I am, I downloaded the most recent version of the alpha yesterday
> (23/10/13). But I get this problem with the currently released version
> as well.
>
> On 23 October 2013 15:49, John Stone <johns_at_ks.uiuc.edu> wrote:
> > Hi,
> > You'll need to tell us which precise VMD version you were running since
> > that directly relates to the version of the ffTK plugin that you
> > were therefore using. You mention that you're using the alpha version,
> > but it's best to be specific. Are you using the 1.9.2a33 version?
> >
> > Cheers,
> > John Stone
> > vmd_at_ks.uiuc.edu
> >
> >
> >
> > On Wed, Oct 23, 2013 at 03:29:46PM +0100, Shane O Mahony wrote:
> >> Hi,
> >>
> >> I'm having problems using the "optimise bonded" section of FFKT. I'm
> >> using the alpha version (this also occurs in the current release).
> >> When I click "Guess" in the "Parameters to optimize" subsection after
> >> inputted the needed files, I get the following error:
> >>
> >> can't use empty string as operand of "*"
> >> can't use empty string as operand of "*"
> >> while executing
> >> "expr {3*$natoms}"
> >> (procedure "::QMtool::load_gaussian_log" line 50)
> >> invoked from within
> >> "::QMtool::load_gaussian_log $hessLog $hessLogID"
> >> (procedure "::ForceFieldToolKit::gui::baoptGuessPars" line 46)
> >> invoked from within
> >> "::ForceFieldToolKit::gui::baoptGuessPars "
> >> invoked from within
> >> ".fftk_gui.hlf.nb.bondangleopt.pconstr.fftkGuessPars invoke "
> >> invoked from within
> >> ".fftk_gui.hlf.nb.bondangleopt.pconstr.fftkGuessPars instate {pressed
> >> !disabled} { .fftk_gui.hlf.nb.bondangleopt.pconstr.fftkGuessPars state
> >> !pressed; ..."
> >> (command bound to event)
> >>
> >> Any help would be appreciated,
> >>
> >> Thanks,
> >>
> >> Shane
> >
> > --
> > NIH Center for Macromolecular Modeling and Bioinformatics
> > Beckman Institute for Advanced Science and Technology
> > University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> > http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> > http://www.ks.uiuc.edu/Research/vmd/ 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/