Files::FFERROR

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The {FFERROR} group is employed by the ffoptimize program for definition of objective function, which is optimized. The objective function is defined as weighted sum of error functions, which can be as follows:

Error	Description
energy	minimize difference between MM and TRG energies
bonds	minimize difference between bond lengths in MM and TRG structures
angles	minimize difference between angle values in MM and TRG structures
dihedrals	minimize difference between dihedral values in MM and TRG structures
impropers	minimize difference between improper values in MM and TRG structures
nbdists	minimize difference between NB distances between MM and TRG structures. Only NB distances between components of supra-molecular complex are considered.
rmsd	minimize root-mean-square deviation between MM and TRG structures. MM structure is superimposed onto TRG structure.
freqs	minimize difference vibrational frequencies between MM and TRG structures. TRG structure must contain Hessian calculated for TRG optimized structure.