View MCONNCOMFA: Add Column (EState CoMFA) Dialog Box

MCONNCOMFA: Add Column (EState CoMFA) Dialog Box

Field Values: Information: option menu: {EState|H EState (Heavy)|H EState (Protons)}; Set the Information parameter to the type of map information you wish. The two options are: EState using the standard EState paradigm for calculation of the atom-based indices and H EState which calculates an atomistic parameter set localized on the attached hydrogens.
Field Values: Smoothing: option menu: {Box|None}; Setting Smoothing to Box produces smoother Molconn-Z maps, but at a cost of approximately an eight-fold increase in calculation time. The algorithm surrounds each actual grid point with a box whose corners are at (+/-)1/3 grid spacing along each cartesian axis. The map is evaluated for each corner of the box and the resulting values averaged to yield the map value at the original grid point.
Distance Function...: push button; Select this button to describe the mathematical distance behavior of EState behavior for the current calculation. This button calls the Distance Function dialog box.
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 Cutoff 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 Cutoff 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.
Cutoffs: Van der Waals Limit: field; The Van der Waals Limit parameter allows limited user control of the Molconn-Z 4.00S Van der Waals radii set. The Van der Waals Limit is a multiplicative factor (default = 1.00) that adjusts the predefined radii set. A value of less than 1 would allow more "bump" between atoms, while a value greater than one would allow less.
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 EState 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.