This
tool is to compute tridimentionnal property using VMoPro. Opening the
tool from the "Tool" entry of the main menu, or using the corresponding
button in the main toolbar pops up a dialog window with two tabs :
As
seen above, the first combo box of the first tab gives the choice of
the property to compute (static electron density, electrostatic
potential, critical points search, Fourier map or Laplacian). For
static density and electrostatic potential
it is possible to choose the contribution from the multipolar
pseudoatom description (total, some multipoles levels only, deformation
only etc....), using the second combo box of the first tab. The
"critical points" and "Fourier map" groups are enabled if the
corresponding properties are choosen. In case of Fourier map, one must
also browse for a MoPro .FOUR file containing Fourier coefficients. For
the moment, VMoPro does not allow unmerged data, so the choice in the
combo box of the Fourier map group must be "Totally Merged". The
second tab allows to modify the extend and the sampling in the three
directions of the scalar field. This extend can be seen as a colored
parrallelepipedic volume surrounding either the selection
(if a selection exists and if the "use selection" button is checked),
or the asymetric unit molecule. On the image below the computation will
be made using only the 8 selected atom, and in the volume delimited by
the green box which gives a 1A margin around the selected atoms.
The
second tab has also a "Contributing symmetry operations" group
allowing to specify which symmetry equivalent molecules are to be taken
into account in the computation. Ofter, the "Let VMoPro choose ..."
option is the best, as VMoPro will automatically generate symmetry
mates molecules contributing to the specified box. If only the
asymetric unit molecule is required, then the "use original (55501)..."
option is the correct choice.
Below both tabs you can give a
name to the map that will be written by VMoPro, either in XPLOR or in
CUBE format. Once everything is ready, you can run the computation by
clicking on "run VMoPro". During the computation, the tool becomes
disabled, and when VMoPro finishes its job, enabled again. If the
"Auto-Load map" option is checked, the resultind 3D map is
automatically loaded and will be stored in the 3D map manager tool.
Otherwise, one must open the map file directly from the "File" main
menu entry. The map file will be located in the current working
directory which is indicated on the main status bar at the botton of
the main window.