From: Ruijie Darius Teo (
Date: Tue Feb 23 2021 - 13:58:49 CST

To the developers/users of FFTK,

I have been using FFTK and have no problems with optimizing charges and dihedrals for my molecule. However, in the Opt. Bond and Angle section, I have encountered an error when hitting the "Guess" or "Run Optimization" box, after providing the necessary psf ,pdb, par, and hess files.

The error first says "Couldn't read internal coordinate table," followed by,

list index out of rangelist index out of range while executing"lset zmatIn 0 6 1" (procedure "assign_fc_zmat" line 36) invoked from within"assign_fc_zmat $targetklist $molid $zmatqm $BAonly" (procedure "::ForceFieldToolKit::BondAngleOpt::computePESqm" line 225) invoked from within"::ForceFieldToolKit::BondAngleOpt::computePESqm $hessLogID" (procedure "::ForceFieldToolKit::BondAngleOpt::optimize" line 93) invoked from within"::ForceFieldToolKit::BondAngleOpt::optimize" (procedure "::ForceFieldToolKit::gui::baoptRunOpt" line 40) invoked from within"::ForceFieldToolKit::gui::baoptRunOpt " invoked from within".fftk_gui.hlf.nb.bondangleopt.runOpt invoke " invoked from within".fftk_gui.hlf.nb.bondangleopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.bondangleopt.runOpt state !pressed; .fftk_gui.hlf.nb.bondangleopt...." (command bound to event)

I am wondering if you might know what the problem is. I have checked that the atom names and numbers are consistent.

If it helps, here are the settings used for my hessian calculation,

# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=Tight Guess=Read

Thanks so much,