Module: Pseudo Electron Density ()

Description:

This module computes a "pseudo electron density" for a given molecule by representing its atoms by three-dimensional Gaussian functions, which are summed up on a regular grid. The three-dimensional density can then be visualized with the Voltex or Isosurface modules.

Connections:

Data [required]
Molecule for which the density should be computed.

Ports:

Scalar Field Dimensions

This info port gives you the size of the density field to be computed, so that you can adjust the parameters, in particular the voxel size, to meet a field size that is acceptable to you.

Cutting Distance

Maximal cutting distance of the Gaussian functions according to the specified down factor and minimal value.

Sampling Options

Voxel Size

Voxel size of the regular grid to be computed.

Down Factor

The down factor influences the width of the Gaussian functions. The smaller the value, the larger the width of the Gaussian function.

Minimal Value

The minimal value determines the cut off distance for each Gaussian function. The smaller the value the smoother the density will look.