VMD-L Mailing List

From: Daniel Fellner (dfel694_at_aucklanduni.ac.nz)
Date: Fri Oct 02 2020 - 18:39:32 CDT

Someone can correct me if I'm mistaken, but I believe FFTK requires
Gaussian for the QM calculations?

*Daniel Fellner BSc(Hons)*
PhD Candidate
School of Chemical Sciences
University of Auckland
Ph +64211605326

On Sat, Oct 3, 2020 at 12:31 PM Minh Ho <minhho_at_umass.edu> wrote:

> Hi all,
>
> I am new to using FFTK and ORCA to parameterize a small molecule. I am
> following the screencast FFTK tutorial at:
> http://www.ks.uiuc.edu/Research/fftk/. I am experiencing some errors at
> step "charge 2" after calculating water interactions (charge 1). The errors
> is as follows:
>
> 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 191)
> 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 attached the link to a zip file including all inputs necessary to
> reach the charge opt. step using FFTK here:
> https://drive.google.com/file/d/1uOyUriIJN7i1KiXo2Xs9nTPgC6w5ztyV/view?usp=sharing
>
> Anyone's help + explanation would be greatly appreciated.
>
> Sincerely,
> Minh
>
> P.S. I am using VMD-1.9.4a43 and ORCA 4.0.1.2
> --
> *Minh Ho*
> BS Biochemistry, Class of 2021
> Department of Biochemistry and Molecular Biology
> University of Massachusetts Amherst
>