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From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Jul 23 2024 - 02:18:55 CDT

Hi Maria the ORCA Forum would probably function for your 2:

*https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/viewforum.php?f=8&sid=b1dd01cddbe8cb6d9f821a49b30ac248__;!!DZ3fjg!-nJQm-FXAUDb-znAXTbY6gyb7NVaWbdX9DptTqN3TLI6AGtVltFs4OfAUsQxDTVbeCfxggWk2b9XqVxbYTekGFruqg$
<https://urldefense.com/v3/__https://orcaforum.kofo.mpg.de/viewforum.php?f=8&sid=b1dd01cddbe8cb6d9f821a49b30ac248__;!!DZ3fjg!-nJQm-FXAUDb-znAXTbY6gyb7NVaWbdX9DptTqN3TLI6AGtVltFs4OfAUsQxDTVbeCfxggWk2b9XqVxbYTekGFruqg$ >*

Try `Common Discussions´ Heading and feel free to contact me since I am on
the same steps as you i.e. ffTK Charge Optimization ORCA step.

Best,
Joel 🚀

On Mon, Jul 22, 2024 at 10:17 PM Gumbart, JC <gumbart_at_physics.gatech.edu>
wrote:

> Hi Maria,
>
> A: The calculations should be run one water at a time, but I guess what
> you’re seeing is just all the individual calculations loaded at once. You
> don’t need to visualize them to proceed with the optimization, but it’s
> useful to see in case a water moves far away from the molecule, in which
> case you should minimize its weight in the optimization.
>
> B1: I’m a little concerned that you have 70 input files for only 52
> atoms? There should be one for each hydrogen bond donor or acceptor and
> occasionally two (iirc) for carbonyl oxygens. So if FFTK is really
> generating so many, you may want to look for why. I have never used ORCA
> though and can’t comment on why it fails.
>
> B2: I think this means one or more of the ORCA output files is malformed
> somehow and the molecule is not being read in properly. The visualization
> will give you a clue.
>
> As a fallback, our support for Psi4 in FFTK is complete. The paper is
> here:
> https://urldefense.com/v3/__https://pubs.aip.org/aip/jcp/article-abstract/160/24/242501/3299296/Broadening-access-to-small-molecule__;!!DZ3fjg!-nJQm-FXAUDb-znAXTbY6gyb7NVaWbdX9DptTqN3TLI6AGtVltFs4OfAUsQxDTVbeCfxggWk2b9XqVxbYTesfY3x6Q$
> <https://urldefense.com/v3/__https://pubs.aip.org/aip/jcp/article-abstract/160/24/242501/3299296/Broadening-access-to-small-molecule__;!!DZ3fjg!-xB3jGvLWJ32JlaTSC9e3lryMSPJAFcsAnqcmHVF2P3EXLpeUJMQO-gV08kTtFGqzcLpLD2ihd_6w6Wq5BxqwUlrRmg$>
> and until it’s in a released version, you can replace your FFTK files in
> the plugins directory with these:
> https://urldefense.com/v3/__https://simbac.gatech.edu/fftk-July-2024.zip__;!!DZ3fjg!-nJQm-FXAUDb-znAXTbY6gyb7NVaWbdX9DptTqN3TLI6AGtVltFs4OfAUsQxDTVbeCfxggWk2b9XqVxbYTdoEjz61Q$
> <https://urldefense.com/v3/__https://simbac.gatech.edu/fftk-July-2024.zip__;!!DZ3fjg!-xB3jGvLWJ32JlaTSC9e3lryMSPJAFcsAnqcmHVF2P3EXLpeUJMQO-gV08kTtFGqzcLpLD2ihd_6w6Wq5BxqOgxxYXM$>
>
> Best,
> JC
>
> On Jul 15, 2024, at 5:06 AM, MARIA MILANESI <maria.milanesi_at_cnr.it> wrote:
>
> You don't often get email from maria.milanesi_at_cnr.it. Learn why this is
> important
> <https://urldefense.com/v3/__https://aka.ms/LearnAboutSenderIdentification__;!!DZ3fjg!-xB3jGvLWJ32JlaTSC9e3lryMSPJAFcsAnqcmHVF2P3EXLpeUJMQO-gV08kTtFGqzcLpLD2ihd_6w6Wq5Bxq6j2S1Ic$>
> Dear VMD community,
> I’m trying to optimize the parametrization of a novel small molecule (52
> atoms) using FFTK and ORCA. I have two questions:
> *A*: During the water interaction step, I obtained a lot of water
> molecules, with some stacked with other water molecules and some with the
> small molecule. Is that normal? How should I proceed?
> *B*: In the meantime, I have run the quantum chemistry calculations of
> the obtained input files from the water interaction steps. I encountered
> two errors:
> 1. For only one input file (out of more than 70 files), I received the
> following error (all the others terminated normally):
>
> ORCA finished by error termination in GSTEP
> Calling Command: /work/y07/shared/apps/core/orca/5.0.3/orca_gstep
> MD4-DON-C18.ginp.tmp
> [file orca_tools/qcmsg.cpp, line 465]:
> . aborting the run
>
> 2. I have tried to run the charge optimisation step, (I didn’t inserts the
> files MD4-DON-C18.ginp.tmp MD4-ACC-C18.ginp.tmp). And I obtain this error:
>
> 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 !disabled {
> .fftk_gui.hlf.nb.chargeopt.runOpt invoke } "
> invoked from within
> ".fftk_gui.hlf.nb.chargeopt.runOpt instate pressed {
> .fftk_gui.hlf.nb.chargeopt.runOpt state !pressed;
> .fftk_gui.hlf.nb.chargeopt.runOpt instate !disab..."
> (command bound to event)
>
> If needed I can send all the input and output files.
> Thanks in advance,
> kind regards
> Maria
>
>
>