View HINT Dielectric Screening Dialog Box

HINT Dielectric Screening Dialog Box

Screening Molecules...: push button; Select the molecules that are to be included in the screening calculation. In many cases it may be desirable to use molecules from more than one Molecular Area in the model.
Short Range: check box; This check box turns on Short Range Dielectric Screening which accounts for blocked paths, and other very localized effects in each atom-atom interactions. When Short Range is on, Screening Resolution, Vacuum Dielectric, Polar Atom Dielectric, NonPolar Atom Dielectric, and VDW Scaling Factor are active and must be set.
Screening Resolution: field; The Screening Resolution is the grid spacing in Angstroms that is superimposed over the interaction region. HINT calculates a local dielectric for each grid box and uses this value, in each indexed box, as the dielectric constant for interactions passing through that region (box). The smaller the grid spacing the more accurate the estimation of local dielectric is likely to be, but more CPU time will be required to calculate the dielectric constants and factor them into the ensuing interaction calculations.
Vacuum Dielectric: field; The value for dielectric in a vacuum (normally 1.00).
Polar Atom Dielectric: field; The value for dielectric of polar atoms.
NonPolar Atom Dielectric: field; The value for dielectric of non-polar (hydrophobic) atoms.
VDW Scaling Factor: field; This parameter allows you to adjust the size of atoms contributing to the Short Range Dielectric Screening by changing their van der Waals radii. This is a multiplicative factor that is applied directly to the atomic radii. A value of 1.00 keeps the radii as defined in the default HINT parameter set.
Long Range: check box; This check box turns on Long Range Dielectric Screening which includes the effects of atoms, residues, solvent, etc. more than one or two van der Waal radii removed from the interaction environment of interest. Activating this option requires the selection of the Functional Form for the Long Range Dielectric Screening and a Long-Range Cutoff value.
Functional Form:: radio button set: {m exp(-nr)|m/r**n}; Choose the functional form for Long-Range Dielectric Screening. Two options are provided: a exponential and a power function. Each has two parameters that can be used to generate a wide range of functional behavior.
m: text; m is a parameter used to tailor the functional behavior of Long-Range Dielectric Screening.
n: text; n is a parameter used to tailor the functional behavior of Long-Range Dielectric Screening.
Long-Range Cutoff: field; Use this parameter to set the distance at which the program should ignore Long_Range effects. This should be tailored to reduce calculation time while maintaining most of the calculational accuracy.
Dielectric Screen File: field; Enter the desired filename for the dielectric screen. In order for the map to be properly recognized by HINT (or SYBYL) as a 3D map, use .cnt as the filename extension.
Job Name: field; Enter a Job Name for the calculation if this is to be a SYBYL Netbatch background job.
Batch: check box; Turn this check box on if you wish the calculation to be a background (Netbatch) job. HINT calculations can take from a few seconds to several hours depending on the size of the molecule and the type of calculation.