Files::FFERROR: Difference between revisions

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Navigation: [[Documentation]] / [[Files]] / [[Control files]] / [[Files::FFERROR | {FFERROR}]]
Navigation: [[Documentation]] / [[Files]] / [[Control files]] / [[Files::FFERROR | {FFERROR}]]
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The [[Files::FFERROR | {FFERRORS}]] 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]==
Retrieved from "https://ffdevel.ncbr.muni.cz/wiki/index.php/Special:MobileDiff/69...75"

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