VMD-L Mailing List

From: Pang, Yui Tik (andrewpang_at_gatech.edu)
Date: Fri Aug 19 2022 - 08:40:30 CDT

Hi Chenbo,

Would you mind sharing your psf and pdb files as well, so that we can try to reproduce the issue?

Andrew
________________________________
From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of Chenbo Yan <ychenbo_at_umich.edu>
Sent: Thursday, August 18, 2022 10:31 PM
To: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: Error in FFTK charges optimization (Run Optimization)

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!8Ri_wvDU77UCyuwJZBSorN_95V1wF5OyrKCpLX9_SttBB3FhaMXcJ7kaFdv_ujQqSIPGeFvGXkbSbj5c08xsJUbU$ <https://urldefense.com/v3/__https://drive.google.com/drive/folders/1ef60F5Rq3zWOrxmATPfo-CFeqAUN4_IE?usp=sharing__;!!DZ3fjg!5ECwuLG7hC85dYJl4cEzLAjjQCZhxtP1ZjCSsslwp667vepn6ggIBmwsm1pzLVpwoPqqH19hx82IueXQ8slu$>

Thanks!
Chenbo