**Grid Center***enumerated choices: {Molecule Region|Picked Atom|Coordinates|Interfacial Region}*- Choose how the grid region is to be defined. Each grid is defined by
an absolute coordinate center, the grid size, and grid resolution. The
options for the Grid Center parameter are: Molecule Region means
that the region is defined by the coordinate limits of a molecule;
Picked Atom means that the selected atoms coordinates define the
center of the region; Coordinates means that the center of the region is an arbitrary point
in cartesian space; Interfacial Region means that the intersection of
two molecules define the region. This last definition is most useful
for intertwined molecules such as protein subunits. The Border_Space
is added to all sides of defined regions to get the final grid.
**Molecule Region***identifier*- This parameter, which is active if Grid Center is Molecule Extents
or Interfacial Region, defines the molecule to be chosen for the
definition. Choose a molecule or assembly object from the provided
list. For Molecule Extents, the region will be defined as the size
of the chosen molecule modified by the value of Border_Space.
**Molecule Region 2***identifier*- This parameter, which is only active if Grid Center is Interfacial
Region, defines the molecule to be chosen for the definition.
Choose a molecule or assembly object (different from the
molecule to be chosen for the Molecule Region definition, above)
from the provided list. The region will be defined as the
intersection space of Molecule and Molecule2 modified by the value
of Border_Space.
**Atom at Center***identifier*- This parameter, which is only active if Grid Center is Picked Atom,
defines a specific atom to be the center of the Grid Space. The
region will be modified by the value of Border_Space.
**Center Coordinates***coordinate triplet*- Enter the X, Y, and Z coordinates (in Angstroms) of an
arbitrary point in space to be the center of the region.
This coordinate point will be modified by the value of
Border_Space to describe the map region.
**Origin_On_Grid_Pt***on/off*- The Origin_On_Grid_Pt parameter adjusts the center coordinates
so that the real space origin (0.0, 0.0, 0.0) would lie
exactly on a grid point if the grid were extended far enough
in all directions. This is generally an unnecessary option,
but may be required for interfacing to other display programs.
**Grid Size***enumerated choices: {Border_Space|Total_Grid_Extent}*- The Grid Size parameter defines the extent of the grid in Angstroms.
The available options are:
- Border_Space allows you to define a border to surround the
region of the molecule defined by the Grid Center parameters.
The specified Border_Space is added to both sides of each
dimension (x,y,z) of the molecule or interface region to obtain
the grid extents in each dimension.
- Total_Grid_Extent allows direct specification of the Grid Size
in the longest linear dimension of the molecule or interface.
The Border_Space in this dimension is then calculated from the
difference between the Total_Grid_Extent and the molecule
bounds in this dimension, and this Border_Space is used for
the other two dimensions.
**Border Space***real number*- Border_Space (in Angstroms) is subtracted from the minimum x, y, and
z coordinates of the raw region, and added to the maximum x, y,
and z coordinates of the raw region to define the final grid region.
**Total Grid Extent***real number*- The Total Grid Extent parameter defines the total distance (in
Angstroms) the grid spans in the longest linear dimension. The
grid extent in the other two dimensions is calculated to give
the same border space as in the longest dimension.
**Grid Resolution***enumerated choices: {Point_Spacing|Max_Grid_Points|Points_Per_Axis}*- The Grid Resolution parameter allows you to specify the
quantities which define the resolution of the grid. Since
the extent of the grid is specified with the Grid Size
parameters, the grid resolution is determined by the either
the distance between grid points or the number of grid
points along each axis. The available Grid Resolution
options are:
- Point_Spacing allows you to specify the actual resolution
with the Angstroms/Grid Pt parameter. For most Hint
calculations a spacing of 1.00 Angstrom is sufficient.
Note that, unlike DelPhi which has special grid size and
resolution considerations, Hint will accept any reasonable
set of values. Thus, the Point_Spacing option is the most
straightforward method of defining Grid Resolution and is
the default.
- Max_Grid_Points allows you to specify the number of grid
points in the longest linear dimension (Max Points On Side).
In this case, the point spacing is taken to be the total
grid extent in the longest linear direction divided by the
Max Points On Side.
- Points_Per_Axis allows you to specify directly the number
of grid points along each axis. The number of points and
the total grid extent in the longest linear dimension are
used to determine the point spacing. The other dimensions
use the same point spacing, but may have different border
spaces.
**Angstroms/Grid Pt***real number*- The Angstroms/Grid Pt is the spacing in Angstroms between adjacent
grid points in all three directions.
**Max Points on Side***integer number*- The Max Points On Side parameter specifies the number of
grid points in the longest linear dimension of the Hint
grid. This value must be an odd integer greater than 3.
For a given grid extent, the resolution and accuracy
increases with increasing Max Points On Side, but the
calculation time also increases.
**X_Points***integer number*- The X_Points parameter specifies the number of grid
points along the x axis of the grid. This must be an
odd integer greater than 3.
**Y_Points***integer number*- The Y_Points parameter specifies the number of grid
points along the x axis of the grid. This must be an
odd integer greater than 3.
**Z_Points***integer number*- The Z_Points parameter specifies the number of grid
points along the x axis of the grid. This must be an
odd integer greater than 3.