Lebedev grids

The Schlumberger version of SLDM code (called MAXANIS) was developed to model the diffusion problem at the time and frequency domains. MAXANIS uses staggered Lebedev grid and can calculate electromagnetic field in 3D anisotropic models containing blocks inclined in arbitrary directions. The code includes zero frequency solution as a limiting case. 

Given a surviving quadrature sphere, the grid points which it contains are treated as a batch, and the remainder of the algorithm is structured to vectorize over these. Recall that in the SG-1 grid [49] each sphere supports a Lebedev set typically containing 194 points. This is a satisfactory vector length on most computers of interest. 

Figure 11.2 Comparison of total energies (on a logarithmic scale) for aqueous amino acids, where the solute is described using the amber99 force field and the solvent is a dielectric continuum. The continuum electrostatics problem is solved either by finite-difference solution of Poisson s equation using the APBS software [5], or else using two different forms of lEF-PCM (X = DAS orX = SAD as described in Section 11.2.2.1). What is plotted is the difference ief-pcm — E apbs between these two solutions. The APBS and lEF-PCM solute cavities are identical. APBS calculations used a 193 x 193 x 193 grid with a grid resolution of 0.1 A, whereas lEF-PCM calculations used 590 Lebedev points per atomic sphere with Gaussian blurring.

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