VMD-L Mailing List

From: Chenbo Yan (ychenbo_at_umich.edu)
Date: Thu Aug 18 2022 - 21:31:59 CDT

Hello,

I am trying to parameterize the *Alexa* Fluor *594* dye following the FFTK
tutorial with ORCA. I am stuck at the Run Optimization step in the charges
optimization section due to 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 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 {pressed !disabled} {
.fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
.fftk_gui.hlf.nb.chargeopt.runOpt in..."
    (command bound to event)

I have read in a previous thread that this error could be caused by
non-converge water interaction calculations, so I have made sure all the
ORCA output files result in convergence, but the error still persists.

The output files are in the link below, any help would be greatly
appreciated!
https://urldefense.com/v3/__https://drive.google.com/drive/folders/1ef60F5Rq3zWOrxmATPfo-CFeqAUN4_IE?usp=sharing__;!!DZ3fjg!5ECwuLG7hC85dYJl4cEzLAjjQCZhxtP1ZjCSsslwp667vepn6ggIBmwsm1pzLVpwoPqqH19hx82IueXQ8slu$

Thanks!
Chenbo