From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Dec 02 2014 - 14:24:51 CST

Kshatresh,

Based on the traceback, you are not using paratool, but the newer ffTK plugin. What version of VMD are you using?

Regards,
Christopher Mayne

On Dec 1, 2014, at 8:16 AM, Kshatresh Dutta Dubey wrote:

> Dear users,
>
> I am using paratool for building topology/parameter for a fatty acid, however when I am importing the guassian optimization output (log file) it is giving error as :
>
> vecscale: parameters must have data
> vecscale: parameters must have data
> while executing
> "vecscale [vecnorm [vecadd $v21 $v23]] $bond"
> (procedure "get_cartesian_from_zmat" line 16)
> invoked from within
> "get_cartesian_from_zmat $cart $atomlist [list $bond $angle $dihed]"
> (procedure "read_zmatrix" line 154)
> invoked from within
> "read_zmatrix $fid "Recover connectivity data from disk.""
> (procedure "::QMtool::read_gaussian_log" line 157)
> invoked from within
> "::QMtool::read_gaussian_log $logFile $molId"
> (procedure "::ForceFieldToolKit::GeomOpt::writeOptPDB" line 31)
> invoked from within
> "::ForceFieldToolKit::GeomOpt::writeOptPDB "
> invoked from within
> ".fftk_gui.hlf.nb.geomopt.runUpdate.writeOptGeom invoke "
> invoked from within
> ".fftk_gui.hlf.nb.geomopt.runUpdate.writeOptGeom instate {pressed !disabled} { .fftk_gui.hlf.nb.geomopt.runUpdate.writeOptGeom state !pressed; .fftk_gu..."
> (command bound to event)
>
> Please help me to figure out the problem. Thanks in advance
>
> Kshatresh
>