VMD-L Mailing List
From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Dec 02 2014 - 14:24:51 CST
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- In reply to: Kshatresh Dutta Dubey: "paratool/forcefield tool error"
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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
>
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- In reply to: Kshatresh Dutta Dubey: "paratool/forcefield tool error"
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