debug

debug (optional)

Very detailed input about the QMDFF and gradient terms are printed out for all structure during a egrad calculation with explore: Energy and gradients of all single QMDFF intramolecular energy terms are listed together with the indices of the coordinates.

Those lists are written to bond_debug.dat, angle_debug.dat and dihed_debug.dat.

Large files will be produced, usually not needed!

Needs to be part of the egrad section.