Difference between revisions of "DOCK GIST Parameters"
From Rizzo_Lab
(Created page with "{| class="wikitable" |- ! Parameter ! Description ! Default |- | conformer_search_type | Choose between rigid, flex, covalent, denovo, genetic, HDB | Flex |- | gist_score_pri...") |
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| Flex | | Flex | ||
|- | |- | ||
| − | | gist_score_primary/ | + | | gist_score_primary/descriptor_use_gist |
| − | | | + | | Turn on gist score either alone or through descriptor score |
| | | | ||
|- | |- | ||
|gist_score_att_exp | |gist_score_att_exp | ||
| − | |The | + | |The attractive exponent in the Lennard-Jones potential |
| − | | | + | |6 |
|- | |- | ||
|gist_score_rep_exp | |gist_score_rep_exp | ||
| − | |The | + | |The repulsive exponent in the Lennard-Jones potential |
| − | | | + | |12 |
|- | |- | ||
|gist_score_gist_scale | |gist_score_gist_scale | ||
| − | |The | + | |The gist score scaling factor |
| − | | | + | |(-1) |
|- | |- | ||
|gist_score_gist_type | |gist_score_gist_type | ||
| − | |The path to the | + | |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 | ||
Latest revision as of 09:35, 21 May 2019
| 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 |
