Files::FFERROR: Difference between revisions
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The [[Files::FFERROR | {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: | The [[Files::FFERROR | {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: | ||
{| class="wikitable" | |||
| '''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. | |||
|} | |||
==[setup]== | ==[setup]== | ||