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From: Harini S H (harinih_at_iisc.ac.in)
Date: Fri Sep 27 2024 - 04:27:42 CDT

Hi JC,
    Thank you for the files! I'll try it out
Regards
Harini

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________________________________
From: Gumbart, JC <gumbart_at_physics.gatech.edu>
Sent: Friday, September 27, 2024 12:51:24 AM
To: Harini S H <harinih_at_iisc.ac.in>
Cc: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: Re: vmd-l: FFTK error - empty string not an operand of *

External Email

Hi Harini,

I wonder if it’s some issue with the ORCA output? I’m not at all familiar with ORCA though and can’t be of much help there.

Maybe you could try our latest version that supports Psi4? It’s described here: https://urldefense.com/v3/__https://pubs.aip.org/aip/jcp/article/160/24/242501/3299296/Broadening-access-to-small-molecule__;!!DZ3fjg!5iqRnKwAeaIviHRxq-OUCBCn5BVjIHuPuUdculZaTRxvqCBt-FJp60X3X15WIPFjN91Ua9Mva_H18ie3KUcN$
and the code is here: https://urldefense.com/v3/__https://simbac.gatech.edu/fftk-July-2024.zip__;!!DZ3fjg!5iqRnKwAeaIviHRxq-OUCBCn5BVjIHuPuUdculZaTRxvqCBt-FJp60X3X15WIPFjN91Ua9Mva_H18jxzfyt_$

Best,
JC

On Sep 25, 2024, at 2:46 PM, Harini S H <harinih_at_iisc.ac.in> wrote:

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Dear developers,
         I am using FFTK with ORCA 6.0 to parameterise a small molecule (45 atoms).
         When attempting to run the charge optimisation module, I face the following error
###----------------------------------------------------------------------------------
can't use non-numeric string as operand of "*"
can't use non-numeric string as operand of "*"
    while executing
"expr {$scf*$hart_kcal*$mol}"
    (procedure "::ForceFieldToolKit::ORCA::getscf_ChargeOpt" line 27)
    invoked from within
"::ForceFieldToolKit::${qmSoft}::getscf_ChargeOpt $file $simtype"
    (procedure "::ForceFieldToolKit::ChargeOpt::getscf" line 5)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::getscf $watLog"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 173)
    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 tried tracing it back to the output files and the lines mentioned in the fftk tcl files but found no issues.
               Any help is greatly appreciated in this matter.
Regards,
Harini

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