View Add Column (ZapCoMFA) Dialog Box

Add Column (ZapCoMFA) Dialog Box

Field Values: Map Type: option menu: {Molecule Potential|Induced Solvent Charge}; This option selects either a Molecule Potential or Induced Solvent Charge (Zap^HV) Map to be calculated for the field. More maps may be added later.
Field Values: Use Internal Grid Resolution Scaling: check box; Turning this check box option on multiplies each grid point by the volume of it's grid cube. This serves to normalize the total field for different grid resolutions. The idea is that the total field exerted by a molecule is independent of the resolution it is measured at.
Dielectric Constants: Inside: field; This is the dielectric constant assumed for grid points Inside the surface of the molecule. Typically this is 2-5.
Dielectric Constants: Outside: field; This is the dielectric constant assumed for grid points Outside the surface of the molecule, i.e., in solvent. Typically this is 80 for water.
Cutoffs: Inside Mol Cut Off: check box; The Inside Mol Cut Off parameter specifies whether grid points inside the Van der Waals radius of any atom are to be set to predefined constant values.
Cutoffs: Low Limit: field; The Low Limit parameter is the constant that will be assigned to negative-valued grid points inside the Van der Waals radius of any atom if Inside Mol Cut Off is set to On.
Cutoffs: High Limit: field; The High Limit parameter is the constant that will be assigned to positive-valued grid points inside the Van der Waals radius of any atom if Inside Mol Cut Off is set to On.
More Zap Details...: pushbutton; The less commonly adjusted zap calculation parameters are accessed through the Zap Details dialog, which is activated by this button.
Region: radio button set: {Use Pre-existing|Calculate Automatically...|Define...}; Choose the method by which the CoMFA region is to be defined. This region must be large enough to encompass the area of interest in all molecules in the spreadsheet. Use Pre-existing means that the region is defined by an existing SYBYL region file on disk. Calculate Automatically... invokes the Calculate CoMFA Region Automatically dialog box which defines the region based on the union space spanned by the molecule set. Define... invokes the Define CoMFA Region dialog box which allows you to enter the region as arbitrary boxes in cartesian space.
CoMFA Region File: field and push button; This field specifies the name of the CoMFA Region File to be used for creation of the field. If the Region is created by Calculate Automatically... or Define... this field will be filled by a return value from the associated dialog boxes. If the Region is Use Pre-existing, you will have to either enter the name of the region file or select from the supplied list by using the ... button.