VMD-L Mailing List

From: Mariano Spivak (mariano_at_ks.uiuc.edu)
Date: Sun Sep 19 2021 - 13:20:05 CDT

Hi Bassam,

The bond/angle optimization step in FFTK using ORCA generates one input file (e.g. hess.inp) that contains two calculations in sequence, the file “initial.hess” is generated by the first calculation.
The error you see ORCA report is most likely due to from some error termination in the first calculation (e.g. issues with memory, not converged).
Try repeating the calculation or you can send the generated files and I can take a look at the issue.

Hope this helps.

Best

> On Sep 18, 2021, at 11:02 AM, Bassam Haddad <bhaddad_at_pdx.edu> wrote:
>
> Hello again,
>
> In an attempt to trouble-shoot my previous problems, I performed the ffTK tutorial using the .psf/.pdb/.par from the tutorial files. The charge optimization step worked, which tells me that there is an issue with the way that CHARMM-GUI generated the .psf of my ligand.
>
> I did however run into another problem, however, while running the tutorial files (ETOH). When I went to run the bond and angle optimization, ORCA threw an error saying it needed "initial.hess" as an input and could not find it. "initial.hess" is not generated when using the "Write QM Inputs" function in the ffTK GUI. Where can we find/build initial.hess for our own calculations?
>
> Thank you for your time!
>
> Bassam
>
> On Mon, Sep 13, 2021 at 12:38 PM Bassam Haddad <bhaddad_at_pdx.edu <mailto:bhaddad_at_pdx.edu>> wrote:
> Hello All,
>
> I am currently trying to parameterize a small molecule using fftk on vmd_1.4a51, with ORCA, and I ran into an error preceding charge optimization:
>
> `ERROR) No molecules loaded.mol addfile operates on one molecule only`
>
> Though the .psf and .pdb are loaded. All ORCA inputs were generated in ffTK, and orca ran without error. I have seen this error pop-up on the mailing list before  <https://tcbg.illinois.edu/Research/vmd/mailing_list/vmd-l/32301.html>however it appears to be an unrelated issue, as I am not using Gaussian, and don't appear to have errors from ORCA. I would appreciate any assistance you can provide in overcoming this error.
>
> I have attached the error logs.
>
> Thank you for your time!
>
> ________________________
> Bassam Haddad, Ph.D.
> Post-Doctoral Researcher
> Forschungszentrum Juelich
>