View Zap Molecular Solvation Energy Dialog Box

Zap Molecular Solvation Energy Dialog Box

Atoms...

pushbutton

This push button calls up an "Atom Select" dialog box wherein the molecules, substructures, and atoms for the operation can be chosen. In most cases choosing "All" atoms is the appropriate option.

Calculation Resolution

radios: {Low|Medium|High}

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 Medium is effective. Note that High can require extreme resources for large biomacromolecules.

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.