28.1.2.10 Generate a PBE-type potential grid

Syntax

     
     IMP TOGRID repeat(imp-togrid-options)
     
     imp-togrid-options ::= [GRID real]
                            [XDIM int]
                            [YDIM int]
                            [ZDIM int]
                            [XORIG real]
                            [YORIG real]
                            [ZORIG real]
                            [CENTER]
                            [REUSE]

Function

The IMP TOGRID command generates a PBE grid containing the electrostatic potential at each point. This is useful for comparison between the methods and for plotting electrostatic contour plots.

It must be noted that the PBE method is superior when it comes to generating a potential grid as it is a natural product of the method. The IMPS method, however, is geared toward obtaining the potential at the atoms, and requires that the potential grid be calculated as an afterthought. The current implementation, also does not approximate the transformation in any way. The potential at each point is take as the sum of the potentials from the final multipoles. As a result the conversion to the grid can be quite time consuming, requiring XDIM*YDIM*ZDIM*NATOM electrostatic potential calculations.