Grid Based Score

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):

1. Flag to perform grid-based energy scoring as the primary scoring
2. function

• grid_score_secondary [yes] (yes, no):

1. Flag to perform grid-based energy scoring as the secondary #scoring function

• grid_score_vdw_scale [1] (float):

1. Scalar multiplier of the VDW energy component

+ (if grid_score_vdw_scale = 0) grid_score_turn_off_vdw [yes] (yes, no):

1. Flag to turn of vdw portion of scoring function

• grid_score_es_scale [1] (float):

1. The prefix to the grid files containing the desired energy
2. grid

+ (if grid_score_es_scale = 0) grid_score_turn_off_es [yes] (yes, no):

1. Flag to turn of es portion of scoring function

• grid_score_grid_prefix [grid] (string):

1. The prefix to the grid files containing the desired nrg grid