Welcome page and Program overviewTools and toolbarsThe Contextual menu and the Selection The Display settings

The 3D property computation tool

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.