From: Smith, Harper E. (
Date: Tue May 18 2021 - 15:42:21 CDT

Hi all,

I am trying to parameterize a dihedral in FFTK, but it involves hydrogen (HC NC2 CN7B CN7B). I was able to scan it in Gaussian, but it is dropped during the "Opt. Torsions" section. Looking at the log file, it initially recognizes my dihedrals (stored in parDataInput), but after parsing the QM output files, the section under "Dihedral definitions to be constrained and optimized" is blank and I get the error "can't read 'kList': no such variable."

This seems a little strange to me, since all the dihedrals in the tutorial involve hydrogen. What am I missing here? Same result for dihedrals {HC NC2 CN7B ON6B} and {HC NC2 CN7B HN7}.

Harper Smith