Mixed direct-iterative methods for boundary integral formulations of dielectric solvation models.
This paper describes a mixed direct-iterative method for boundary integral formulations of dielectric solvation models. We give an example for which a direct solution at thermal accuracy is nontrivial and for which Gauss-Seidel iteration diverges in rare but reproducible cases. This difficulty is analyzed by obtaining the eigenvalues and the spectral radius of the iteration matrix. This establishes that the nonconvergence is due to inaccuracies of the asymptotic approximations for the matrix elements for accidentally close boundary element pairs on different spheres. This difficulty is cured by checking for boundary element pairs closer than the typical spatial extent of the boundary elements and for those pairs performing an 'in-line' Monte Carlo integration to evaluate the required matrix elements. This difficulty are not expected and have not been observed when only a direct solution is sought. Finally, we give an example application of these methods to deprotonation of monosilicic acid in water.
Corcelli
S A
SA
Theoretical Division, Los Alamos National Laboratory, NM 87545, USA.
Kress
J D
JD
Pratt
L R
LR
Tawa
G J
GJ
D001703:Biophysics / Q000379:methods*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D009010:Monte Carlo Method; D016012:Poisson Distribution; D015203:Reproducibility of Results; D012824:Silicic Acid / Q000737:chemistry; D012984:Software; D013499:Surface Properties; D013816:Thermodynamics; D014867:Water
D014867:Water; D012824:Silicic Acid