VMD-L Mailing List

From: Emma Wu (ewu20_at_illinois.edu)
Date: Thu Oct 22 2020 - 00:25:01 CDT

Hi,
I am trying to parameterize a molecule using ffTK. I am in the
preparation step and I have a pdb of the molecule and a str file from
Paramchem. However, whenever I am trying to run it, it gives me the
following error:

atomsel: set: bad data in 0th element
atomsel: set: bad data in 0th element
    while executing
"$sel set beta [lindex $inline 5]"
    (procedure "::ForceFieldToolKit::BuildPar::analyzeCGenFF" line 62)
    invoked from within
"::ForceFieldToolKit::BuildPar::analyzeCGenFF"
    (procedure "::ForceFieldToolKit::gui::bparCGenFFAnalyze" line 20)
    invoked from within
"::ForceFieldToolKit::gui::bparCGenFFAnalyze "
    invoked from within
".fftk_gui.hlf.nb.buildpar.cgenff.tools.analyze invoke "
    invoked from within
".fftk_gui.hlf.nb.buildpar.cgenff.tools.analyze instate {pressed !disabled}
{ .fftk_gui.hlf.nb.buildpar.cgenff.tools.analyze state !pressed;
.fftk_gui...."
    (command bound to event)

I am not sure what this means. I have tried regenerating the pdb as I
initially believed it to be a pdb issue but it didn't solve the issue. I
really appreciate any suggestions on how I can approach this!

I have attached the pdb and str file I am using for this step. Thank you so
much in advance!

Best,
Emma