VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Feb 06 2024 - 09:43:16 CST

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 🚀