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From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Mon Jun 19 2023 - 09:50:49 CDT
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Hello ORCA Forum,
I have generated four .inp files via clicking the Generate Dihedral Scan
Input button within the ffTK Scan Torsions Tab which are necessary to be
input into ORCA to generate the necessary ORCA output .log files that will
then be re-input into the ffTK Opt Torisons Tab.
My inquiry is should I have produced four files? And does the attached
output file of one of these four look correct?
The remaining three are labeled: MOL.scan1.pos.inp, MOL.scan2.neg.inp,
MOL.scan2.pos.inp
Thanks if you can assist:)
- application/octet-stream attachment: MOL.scan1.neg.inp
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