VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Oct 23 2013 - 09:49:42 CDT

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/