From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Oct 06 2020 - 10:36:39 CDT

Indeed, the new versions support ORCA. I'll ask one of the FFTK developers
to comment on this further.

Best,
  John Stone

On Fri, Oct 02, 2020 at 07:44:37PM -0400, Minh Ho wrote:
> Dear Daniel,
>
> VMD-1.9.4 does support both Gaussian and ORCA for QM calculations.
> On Fri, Oct 2, 2020 at 7:39 PM Daniel Fellner
> <[1]dfel694_at_aucklanduni.ac.nz> wrote:
>
> 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 <[2]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:
> [3]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:
> [4]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
>
> --
> Minh Ho
> BS Biochemistry, Class of 2021
> Department of Biochemistry and Molecular Biology
> University of Massachusetts Amherst
>
> References
>
> Visible links
> 1. mailto:dfel694_at_aucklanduni.ac.nz
> 2. mailto:minhho_at_umass.edu
> 3. http://www.ks.uiuc.edu/Research/fftk/
> 4. https://drive.google.com/file/d/1uOyUriIJN7i1KiXo2Xs9nTPgC6w5ztyV/view?usp=sharing

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/