filips filipsPL
filipsPL
/ dock_gbsa_rescore.in
Last active
September 26, 2019 10:56
— forked from bougui505/dock_gbsa_rescore.in
Template of dock6.9 for GBSA Hawkins rescore of docked molecules. Replace LIG with your mol2 file of docked ligands and REC by your mol2 file for the receptor
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| conformer_search_type flex | |
| write_fragment_libraries no | |
| user_specified_anchor no | |
| limit_max_anchors no | |
| min_anchor_size 5 | |
| pruning_use_clustering yes | |
| pruning_max_orients 1000 | |
| pruning_clustering_cutoff 100 | |
| pruning_conformer_score_cutoff 100.0 | |
| pruning_conformer_score_scaling_factor 1.0 |