From: Massimiliano Porrini (
Date: Tue Feb 25 2014 - 16:18:25 CST

Dear all,

I am experiencing some problems with the valuable ffTK of VMD version
1.9.2a35 .

I could very smoothly reach the step of QM interaction with water molecules.

Indeed, I generated the Gaussian input files for the interaction with the
water molecule, then I ran G09 with them and I successfully obtained
the related log files.

But, in the TAB named "Water Int.", if I try to upload these log
files to check the optimised geometry, the following error message pops up:

*Couldn't read 'Input orientation'!*

And in the TkConsole the following lines appear (for each .log file I
to upload):

*Reading internal coordinates from 'Initial Parameters'.No 'Initial
Parameters' section found!No cartesian coordinates given in
Z-matrix.Reading 'Input Orientation'.*

Besides, in the end, the following message shows up:

*list element in quotes followed by "," instead of spacelist element in
quotes followed by "," instead of space while executing"lindex $line 0"
  (procedure "::QMtool::read_gaussian_log" line 154) invoked from
within"::QMtool::read_gaussian_log $logfile $molId" ("foreach" body line
5) invoked from within"foreach logfile
$::ForceFieldToolKit::gui::gzmLOGfiles { set molId [mol
new] ::QMtool::use_vmd_molecule $molId..." invoked
from within" invoke " invoked from
within" instate {pressed !disabled} { state !pressed;" (command bound to event)*

However, if I try to skip this step (which is supposed to be just a
visualization check of
the optimised geometries with water) and I use the G09 log files for the
Charge Optimisation
step, I get the following error:

*atomselect set: 0 data items doesn't match 1 selected atoms.atomselect
set: 0 data items doesn't match 1 selected atoms. while executing"$temp
set x [lindex [lindex $molCoords $i] 0]" (procedure
"::ForceFieldToolKit::ChargeOpt::optimize" line 187) invoked from
within"::ForceFieldToolKit::ChargeOpt::optimize" (procedure
"::ForceFieldToolKit::gui::coptRunOpt" line 55) invoked from
within"::ForceFieldToolKit::gui::coptRunOpt " invoked from
within".fftk_gui.hlf.nb.chargeopt.runOpt invoke " invoked from
within".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} {
.fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
.fftk_gui.hlf.nb.chargeopt.runOpt in..." (command bound to event)*

And in the TkConsole:

*Error termination request processed by link 9999.No mulliken charges
found.No mulliken charges found.Optimization completed. -- Stationary point
found.Optimization completed. -- Stationary point found.***No mulliken
charges found.Error termination via Lnk1e in
/r1/software/g09revD01_nehalem/g09/l1.exe at Tue Feb 25 10:25:16 2014.*

Has anybody already encountered and hopefully got this(these) issue(s)
sorted out?

Best wishes,

PS If necessary, I might also send off list the "debugging log file" I
obtained from this last step.

Dr Massimiliano Porrini
Institut Européen de Chimie et Biologie (IECB)
CNRS UMR 5248 Chimie et Biologie des Membranes et des Nano-objets (CBMN)
2, rue Robert Escarpit
33607 Pessac Cedex