View Calculate CoMFA Region Automatically Dialog Box

Calculate CoMFA Region Automatically Dialog Box

Box Grid Spacings: X Spacing, Y Spacing, Z Spacing

fields

These fields represent the desired spacing in Angstroms between adjacent grid points for the X, Y, and Z dimensions of the grid region being created by the routine. Generally, CoMFA runs use between 1.0 and 2.0 Angstrom grid spacing in all cartesian directions.

Box Grid Margins: X Margin, Y Margin, Z Margin

field

Margins (in Angstroms) are subtracted from the minimum x, y, and z coordinates of the raw region, and added to the maximum x, y, and z coordinates of the raw (molecule extents) region to define the final CoMFA region. This provides a border space around the molecules.

CoMFA Region File

field

This parameter defines the name of the CoMFA Region File that is created by the command. The name is passed back to the Add Column (HintCoMFA) Dialog Box for processing the field calculation.