Name
TONE — Solvation trapezoidal integration shell thickness.
Description
The size of the integration quadrature used by Amsol solvation models is dependent upon
the total number of atoms. For the purpose of efficiency, small systems need only small grids
and large systems need large grids. The actual size of the integration grid, NT, is governed
by the formula NT = TONE +
TEXPN × (Number of atoms). NT can
not be smaller than 4 (for reliability) or greater
than 16 (limit of grid size). At 30 atoms (using the default TONE and TEXPN), the maximum grid
size is reached with no further improvements in quadrature size for larger systems. Increasing
TONE will uniformly increase the quadrature size for small systems, increasing accuracy and
computational time.
