VMD-L Mailing List

From: Zakaria Bouchouireb (zakaria.bouchouireb_at_etu.univ-nantes.fr)
Date: Tue May 10 2022 - 03:14:24 CDT

Dear all,

I am currently trying to use FFTK to parameterize a new compound. While
trying to run bond optimization, I got the following error:

unmatched open quote in list
unmatched open quote in list
     while executing
"lrange $line 0 1"
     (procedure "read_harmonic_frequencies" line 18)
     invoked from within
"read_harmonic_frequencies $file"
     (procedure "::QMtool::load_gaussian_log" line 61)
     invoked from within
"::QMtool::load_gaussian_log $hessLog $hessLogID"
     (procedure "::ForceFieldToolKit::Gaussian::zmatqm_BondAngleOpt"
line 12)
     invoked from within
"::ForceFieldToolKit::${::ForceFieldToolKit::qmSoft}::zmatqm_BondAngleOpt
$debug $debugLog $hessLogID $hessLog "
     (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 79)
     invoked from within
"::ForceFieldToolKit::BondAngleOpt::optimize"
     (procedure "::ForceFieldToolKit::gui::baoptRunOpt" line 40)
     invoked from within
"::ForceFieldToolKit::gui::baoptRunOpt"
     invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt invoke "
     invoked from within
".fftk_gui.hlf.nb.bondangleopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.bondangleopt.runOpt state !pressed;
.fftk_gui.hlf.nb.bondangleopt...."
     (command bound to event)

After some digging in the mailing list archive, it seems that the error
could arise from the parser of QMtool module. I used Gaussian 16
ES64L-G16RevA.03 for the hessian calculation (it did finish without any
problems).

The log file can be accessed here :
https://urldefense.com/v3/__https://www.dropbox.com/s/7iwdldojwr2z2lq/FLF2_GeomOpt_hess.log?dl=0__;!!DZ3fjg!_Smi_GO9iIoMAHK73bE5TSUktUknqJF5ZWUlm2AuiG86wMOY9XyvajOjaiJo7eagwu1hkYz0Kx81iDekHToB1uCYDp0gRPqZOWZ4grU$

Does anyone have any insight on how to fix/avoid this ?

Many thanks.

Kind regards,

Zak 

-- 
	
*Zakaria BOUCHOUIREB*
PhD Student
Laboratoire CEISAM
UMR CNRS 6230
Phone : +33 2 51 12 54 23
Mail :zakaria.bouchouireb_at_univ-nantes.fr
Université de Nantes
2 chemin de la Houssinière
bâtiment 22, BP 92 208
44322 Nantes Cedex 3
Office : 236
https://urldefense.com/v3/__https://ceisam.univ-nantes.fr__;!!DZ3fjg!_Smi_GO9iIoMAHK73bE5TSUktUknqJF5ZWUlm2AuiG86wMOY9XyvajOjaiJo7eagwu1hkYz0Kx81iDekHToB1uCYDp0gRPqZre7PXlE$