VMD-L Mailing List

From: Kshatresh Dutta Dubey (kshatresh_at_gmail.com)
Date: Mon Dec 01 2014 - 08:16:07 CST

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