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__NOTOC__ __NOEDITSECTION__ | __NOTOC__ __NOEDITSECTION__ | ||
Navigation: [[Documentation]] / [[Files]] / [[Control files]] / [[Files:: | Navigation: [[Documentation]] / [[Files]] / [[Control files]] / [[Files::FFERROR | {FFERROR}]] | ||
---- | ---- | ||
The [[Files:: | 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]== | ||
Latest revision as of 21:49, 7 March 2019
Navigation: Documentation / Files / Control files / {FFERROR}
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. |