DOCK GIST Parameters
From Rizzo_Lab
| 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 gist score scaling factor | (-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 file | grid.dx |
| gist_score_Hydrogen_grid_file | The path to the hydrogen grid file | grid_h.dx |
