VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Mon Jul 06 2020 - 18:51:42 CDT

Hi Valentin,

You might be missing a file or one is misformatted? If you can make your input available to me (if it’s not too large, email works) along with a screenshot of the tab before you hit “run", I can try to reproduce it.

Best,
JC

> On Jul 5, 2020, at 11:23 AM, Valentin Gogonea <v.gogonea_at_csuohio.edu> wrote:
>
> Hi VMD-users:
>
> I am getting the following error when I am using ffTK for torsion angle optimization.
>
> Can anybody give me a hint of what can I do to fix it? Below is the full error message.
>
> Thank you.
>
> Valentin
>
> can't read "kList": no such variable
> can't read "kList": no such variable
> while executing
> "list $kList $boundsList"
> (procedure "::ForceFieldToolKit::DihOpt::pardata2klist" line 24)
> invoked from within
> "::ForceFieldToolKit::DihOpt::pardata2klist $dihToFit"
> (procedure "::ForceFieldToolKit::DihOpt::optimize" line 176)
> invoked from within
> "::ForceFieldToolKit::DihOpt::optimize"
> (procedure "::ForceFieldToolKit::gui::doptRunOpt" line 64)
> invoked from within
> "::ForceFieldToolKit::gui::doptRunOpt "
> invoked from within
> ".fftk_gui.hlf.nb.dihopt.runOpt invoke "
> invoked from within
> ".fftk_gui.hlf.nb.dihopt.runOpt instate !disabled { .fftk_gui.hlf.nb.dihopt.runOpt invoke } "
> invoked from within
> ".fftk_gui.hlf.nb.dihopt.runOpt instate pressed { .fftk_gui.hlf.nb.dihopt.runOpt state !pressed; .fftk_gui.hlf.nb.dihopt.runOpt instate !disabled { .ff..."
> (command bound to event)
>
> Valentin Gogonea, Ph.D.
> Professor
> Department of Chemistry
> Cleveland State University
> 2121 Euclid Avenue, SI 422
> Cleveland, OH 44115
> Tel: (216) 875-9717
> Fax: (216) 687-9298
> v.gogonea_at_csuohio.edu <mailto:v.gogonea_at_csuohio.edu>
>
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