VMD-L Mailing List

From: francesco quilli (quilli.1855253_at_studenti.uniroma1.it)
Date: Mon Jan 08 2024 - 08:38:31 CST

Hi all

I am new to using FFTK and ORCA to parameterize a small molecule. After
doing the ethanol tutorial, as a benchmark, I am attempting to replicate
the results of the work of Pang et al (DOI: 10.1063/5.0022802).
I followed the guidelines of this work, recreating reduced structure for
partial charges optimization and bond and angles optimization. I have been
struggling to optimize the partial charges.
FFTK fails to run the optimization, and the following is the output:

measure fit: selections must have the same number of atoms
measure fit: selections must have the same number of atoms
    while executing
"measure fit $sel2 $sel1"
    (procedure "::ForceFieldToolKit::ORCA::auxFit_ChargeOpt" line 6)
    invoked from within
"::ForceFieldToolKit::${qmSoft}::auxFit_ChargeOpt $refmolid $resName"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 217)
    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..."

It appears that the input files have different number of atom. I have
checked the psf, the pdb file obtained through geometry optimization,and
all the QM calculation files, but apparently, they seems to have the same
number of atoms.
Could anyone give me some advice or tips on this issue? I will be very
grateful for any guidance.

PS I'm using vmd 1.9.4 and ORCA 5.0.4

Best,
Francesco