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MFBA interface
The Multi-level Fragment-Based Approach[1], method based on fragmentation of the system and calculating different interactions in it at a different level. It extends the Kernel energy method implemented in the Fragmented interface.
Keywords
- fragments
- fragment_charges
- mfba_levels
- mfba_threshold
- polarized
- atomic_charges_read
- distributed
- write_interaction_matrix
- fragmentation_fix_grad
- fragmentation_ch_mindist
This interface uses following subsections to specify the methods for calculations at each level:
- mfba_method_hi
- mfba_method_lo_1
- mfba_method_lo_2
- ...
References
[1] Work in progress