VMD-L Mailing List

From: Sabine Leroch (sabine.leroch_at_boku.ac.at)
Date: Fri May 08 2009 - 11:12:05 CDT

Dear all

I am using paratool of vmd-1.8.6 togheter with Gaussian03 log files.
I followed the procedure described in the paratool tutorial. When I load
the Hessian from the single point calculation I receive the following
error:

domain error: argument not in valid range
    while executing
"expr {acos($dot)}"
    (procedure "::QMtool::measure_dihed" line 28)
    invoked from within
"::QMtool::measure_[lindex $zmat $j 1] $molidbase [lindex $zmat $j 2]
[list $icenter $iupper"
    (procedure
"::Paratool::Hessian::compute_force_constants_from_inthessian" line 88)
    invoked from within
"::Paratool::Hessian::compute_force_constants_from_inthessian"
    ("SIP" arm line 43)
    invoked from within
"switch $type {
      OPT {
         variable molidopt $newmolid
         # The join in the next line is necessary to make it work on
windoze, too.
         variable molna..."
    (procedure "load_molecule" line 72)
    invoked from within
"load_molecule SIP $file"
    (procedure "::Paratool::opendialog" line 131)
    invoked from within
"::Paratool::opendialog loadsip "[file rootname
${::Paratool::molnamebase}]_sp""
    invoked from within
".paratool.#paratool#menu.#paratool#menu#hessian invoke active"
    ("uplevel" body line 1)
    invoked from within
"uplevel #0 [list $w invoke active]"
    (procedure "tk::MenuInvoke" line 47)
    invoked from within
"tk::MenuInvoke .paratool.#paratool#menu.#paratool#menu#hessian 1
"
  

Unfortunately because of size problems (2MB) it was not possible to
attached the Gaussian log file.

Hope somebody can help me.

Thank you

Best regards
Sabine

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Dr. Sabine Leroch
Universität für Bodenkultur
Institut für Verfahrens- und Energietechnik
Muthgasse 107
A-1190 Wien
Tel: 0043 (0)1/3709726-203

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