From: Jan Saam (jan.saam_at_charite.de)
Date: Tue Aug 29 2006 - 03:58:15 CDT
Dear Dhiraj,
this looks like a bug in the Paratool code. Can you tell me which version
of VMD you are using?
Jan
---------------------------
Jan Saam
Institute of Biochemistry
Charite Berlin
Monbijoustr. 2
10117 Berlin
Germany
+49 30 450-528-446
saam_at_charite.de
> Hi all
> when i am trying to load the Gaussian log file from my quantum
> mechanical single point calculation, I am getting following error.
>
> *invalid command name "ldiff"
> invalid command name "ldiff"
> while executing
> "ldiff $vis $atom(1)"
> (procedure "::Paratool::Energy::make_distortion" line 39)
> invoked from within
> "::Paratool::Energy::make_distortion $molidbase $type [array get pos]
> [array get atom] -dx $dx"
> (procedure
> "::Paratool::Hessian::compute_force_constants_from_inthessian" line 67)
> invoked from within
> "::Paratool::Hessian::compute_force_constants_from_inthessian"
> ("SIP" arm line 32)
> invoked from within
> "switch $type {
> OPT {
> variable molidopt $newmolid
> variable molnameopt [molinfo $newmolid get name]
>
> if {[llength [::QMtool::get_scfenerg..."
> (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""
> (menu invoke)*
>
> **
>
> is there any problem in my log file. i have tried it several time but
> getting same error message. also does any one has paratool user guide
> which
> can tell how to use paratool. the one on the paratool website is not
> complete.
> thanks
>
> --
> Dhiraj Kumar Srivastava
> Department of Chemistry
> University of Missouri-Columbia
> MO, 65211
> Ph. no. 001-573-639-0153
>
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