Jump to: navigation, search

ChargeCalculator:Theoretical background

158 bytes removed, 00:10, 29 November 2014
EEM Cutoff
The first approximation employs a cutoff for the size of a given system of equations being solved. Specifically, for each atom, ACC solves a system containing only the equations for atoms within a certain distance in angstrom (''cutoff radius'') from the given atom. The number of equations considered depends on the density of the molecular structure and overall shape of the molecule in the area of that particular atom.
While this is not chemically rigorous, the algorithm is robust and sufficiently accurate (RMSD <= 0.003e compared to the classical EEM during our benchmark).
Thus, for a molecule with 10000 atoms and a cutoff radius of 10, instead of solving one matrix with 10000 x 10000 elements, ACC will solve 10000 matrices of much smaller size (approximately from 50 x 50 up to 400 x 400). The essence of the ''EEM Cutoff'' method is that, instead of a very large calculation, ACC will run many small calculations, each of them being less memory and time demanding than the original one. ''EEM Cutoff'' is therefore efficient only for large molecules, containing at least several thousands of atoms.

Navigation menu