View Add Column (Zap Descriptors) Dialog Box

Add Column (Zap Descriptors) Dialog Box

Surface Basis

radios: {Molecular|Accessible}

Choose how you want the surface to be represented, either as the Molecular (van der Waal) or (Solvent) Accessible surface.

Sum of Absolute Value of Charges

checkbox

Select this option if you want the sum of the absolute value of charges to be recorded in the Molecular SpreadSheet.

Sum of Charges

checkbox

Select this option if you want the sum of charges to be recorded in the Molecular SpreadSheet.

Surface Area

checkbox

Select this option if you want the molecular (or accessible) surface area to be recorded in the Molecular SpreadSheet.

Fractional Surface Areas

checkbox

Select this option if you want the set of fractional surface areas (parsed by surface potential) to be recorded in the Molecular SpreadSheet. The specific number of divisions and potential threshold values must be set.

Charged Patches/Areas

checkbox

Select this option if you want descriptors highlighting the number and size of "charged" patches to be recorded in the Molecular SpreadSheet. The specific patch potential threshold values must be set.

Steric Multipoles

checkbox

Select this option if you want the set of steric multipoles to be recorded in the Molecular SpreadSheet.

No. Surface Thresholds

radios: {2|3|4|5|6|7|8}

This selection controls the number of thresholds or divisions the surface potential will be parsed into.

Minimum Threshold

field

Minimum threshold is the lowest threshold; intermediate thresholds will be evenly apportioned between the minimum and maximum values.

Maximum Threshold

field

Maximum threshold is the highest threshold; intermediate thresholds will be evenly apportioned between the minimum and maximum values.

Min Patch Threshold

field

Patches of surface potential below this value will be recorded and tabulated in the report.

Max Patch Threshold

field

Patches of surface potential above this value will be recorded and tabulated in the report.

Calculation Resolution

radios: {Coarse|Fine}

All Zap results are calculated on a grid, even if the resulting grid itself is not needed. This option controls the grid spacing and grid margin indirectly. The higher the Calculation Resolution, the more resource (time and memory) the grid calculation will require. For most purposes Coarse is effective.

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.

More Zap Details...

pushbutton

The less commonly adjusted zap calculation parameters are accessed through the Zap Details dialog, which is activated by this button.