Hi all,
I am trying to understand exactly what happens during a focusing calculation using PBSA.
The keyword "fscale" says: Set the ratio between the coarse and fine grid spacings in an electrostatic focussing calculation. Default to 8.
Does that mean that the dimensions of the grid (in angstroms) are the same, but the grid spacing on the second calculation is higher? In that case what is the advantage to not just calculating it with the higher grid spacing at the beginning? Is that calculation using the finer grid faster when better initial estimates are used from the coarser grid calculation?
Or are the two calculations being done on differently sized grids, so that the fillratio is high in the first calculation, and the smaller in the second calculation?
Best regards,
Jesper
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Received on Mon Apr 15 2013 - 14:30:03 PDT
