VMD-L Mailing List

From: Shane O Mahony (shomy303_at_gmail.com)
Date: Wed Oct 23 2013 - 09:29:46 CDT

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