View Define CoMFA Region Dialog Box

Define CoMFA Region Dialog Box

Lower Box Corner Coordinates: X Position, Y Position, Z Position: fields; These fields define the coordinates for the lower corner of a box in cartesian space. The box is totally defined when its upper corner coordinates and grid spacing are also set. Press Accept for each box you wish to define in the region; press Done to write the region.
Upper Box Corner Coordinates: X Position, Y Position, Z Position: fields; These fields define the coordinates for the upper corner of a box in cartesian space. The box is totally defined when its lower corner coordinates and grid spacing are also set. Press Accept for each box you wish to define in the region; press Done to write the region.
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, but if the region is being defined as several boxes, a smaller spacing may be appropriate.
Accept: push button; Press Accept for each set of box parameters that you want in the region. The Number of Defined Boxes counts the defined boxes and is incremented each time the Accept button is pressed.
Number of Defined Boxes: field (disabled); This field lists the number of boxes that have been defined (by pressing the Accept button). You can not change the parameter in this field, it is for information purposes only.
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.