We currently cannot calculate the charge or electron density at an arbitrary point in space. This should not be that hard to do, we have the infrastructure in place to do it, just need to work on getting the coordinates of the points read in.
We will put this on our list for the next release version.
Bert
Quote:P99 Feb 9th 8:14 amFor example, if I want to make a five-site model of water, then I need to determine the charges not only on the nuclei of atoms, but also on the points representing the lone pair.
In general, the number of charged points does not correspond to the number of nuclei, and the spatial positions does not correspond to the spatial positions of the nuclei. |