Grid Based Score
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The grid-based score is based on the non-bonded terms of the molecular mechanic force field (see Grid for more background).
NOTE: The following parameter definitions will use the format below:
parameter_name [default] (value): #description
In some cases, parameters are only needed (questions will only be asked) if the parameter above is enforced. These parameters are indicated below by additional indentation.
Grid Score Parameters
* grid_score_primary [yes] (yes, no): # Flag to perform grid-based energy scoring as the primary scoring #function * grid_score_secondary [yes] (yes, no): # Flag to perform grid-based energy scoring as the secondary #scoring function o grid_score_vdw_scale [1] (float): # Scalar multiplier of the VDW energy component + (if grid_score_vdw_scale = 0) grid_score_turn_off_vdw [yes] (yes, no): #Flag to turn of vdw portion of scoring function o grid_score_es_scale [1] (float): # The prefix to the grid files containing the desired energy #grid + (if grid_score_es_scale = 0) grid_score_turn_off_es [yes] (yes, no): #Flag to turn of es portion of scoring function o grid_score_grid_prefix [grid] (string): #The prefix to the grid files containing the desired nrg grid