VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Tue Jan 09 2024 - 21:54:57 CST

Hi Francesco,

Can you please send me separately a set of files I can use to try to reproduce the error, including the ORCA output?

Best,
JC

> On Jan 8, 2024, at 9:38 AM, francesco quilli <quilli.1855253_at_studenti.uniroma1.it> wrote:
>
> 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