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From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Fri Feb 09 2024 - 11:47:09 CST

Hello VMD Community for your enrichment I discovered the problem for the
above thread:

I had inadvertently added an extra non-existing final .inp file within the
previous ffTK Water Int Tab which generated an extra output.out errored file
which then subsequently generated the above Application Error. I
discovered this via inspecting this extra non-needed output.out file, the
final portion of this output.out file is exhibited below:

[file orca_main/run.cpp, line 11471]: Cannot open input file:
14C+H-DON-H27.inp

Best,
Joel 🚀

On Tue, Feb 6, 2024 at 4:43 PM Joel Subach <mjsubach_at_alumni.ncsu.edu> wrote:

> Hello VMD Community:), towards the above topic:
>
> Within the Water Interaction Energy Data Output File loading I have many
> ORCA output.out
> files (about 100-files), am I supposed to load one at a time executing a
> Run Optimization on each one separately or should I load all and just
> execute 1-Run Optimization? I executed both with the former generating
> successful results, however, the later is generating the below Application
> 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 194)
> 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 !disabled {
> .fftk_gui.hlf.nb.chargeopt.runOpt invoke } "
> invoked from within
> ".fftk_gui.hlf.nb.chargeopt.runOpt instate pressed {
> .fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
> .fftk_gui.hlf.nb.chargeopt.runOpt instate !disab..."
> (command bound to event)
>
> Thanks if you know the correct procedure and amendment if its the later:)
> Joel 🚀
>
>
>