VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Mon Jun 19 2023 - 08:42:54 CDT

Hello VMD Community I hope you're well:).

I completed ffTK Scan Torsion Tab and successfully generated four .inp
files which I executed one of these via ORCA via the command below:

orca MOL.scan1.neg.inp > output.out

and received many output files although errored:

(base) Joels-MacBook-Air:forum joelsubach$ orca MOL.scan1.neg.inp >
output.out
[file orca_mp2/mp2ao.cpp, line 1158]: ... Aborting the run

[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

(base) Joels-MacBook-Air:forum joelsubach$

My understanding is that I was supposed to receive a .log file(s) output to
then reinput into ffTK Opt Torsions Tab.

I will post the ORCA Forum again to discover if my command was correct and
if I should run this 4-times for each file
and further ask how to solve the abort issue if my command was correct.

If you are savvy with any of this feel free to reply, thanks:)

On Sat, Jun 10, 2023 at 12:11 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> Hello,
> I need to optimize a few Dihedral Angles within a ligand exhibiting
> penalty scores via a CGenFF generated .str file. (I hold the .pdb, .mol2
> and fix.mol2 files exhibiting the atomic coordinates in space.)
>
> (Within ffTK there is an ORCA QM Dihedral Fitting tab, however, only the
> Gaussian instead functions which I do not have access to i.e. the VMD
> forum instructed me to code the ORCA optimization outside of ffTK hence
> my problem.)
>
> Towards generating files to incorporate back into ffTK via ORCA, is ORCA
> able to generate the correct necessary files i.e. .log files etc.?
>
> Thanks if you can help:)
> Joel 🚀
>