DOCK GIST Parameters

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Parameter Description Default
conformer_search_type Choose between rigid, flex, covalent, denovo, genetic, HDB Flex
gist_score_primary/descriptor_use_gist Turn on gist score either alone or through descriptor score
gist_score_att_exp The attractive exponent in the Lennard-Jones potential 6
gist_score_rep_exp The repulsive exponent in the Lennard-Jones potential 12
gist_score_gist_scale The path to the fragment library for just linkers (-1)
gist_score_gist_type The type of gist (trilinear or displace). For single point calculations displacement (Full GIST) can be used. When doing on the fly docking it is suggested to use trilinear (Fuzzy/Blurry GIST) as it is faster. trilinear
gist_score_grid_file The path to the gist grid grid.dx
gist_score_Hydrogen_grid_file The path to the hydrogen grid grid_h.dx