Adaptive Poisson Boltzmann solver APBS

Finally, it is worth emphasizing that for classical solutes s 0 and Eq. (11.17) represents an exact solution to the continuum electrostatics problem. To emphasize this point, we have performed numerical comparisons of MM/PCM calculations versus results obtained from the "adaptive Poisson-Boltzmann solver" (APBS) [5], which represents a recent implementation of the three-dimensional finite-difference approach. (The solvent s ionic strength was set to zero in the APBS calculations.) Results for amino acids, plotted in Fig. 11.2, show sub-kcal/mol differences in most cases, and differences of < 0.1 kcal/mol for the "X = DAS" version of SS(V)PE... 

Adaptive Poisson-Boltzmann Solver (APBS). 1999-2003. Washington University, St. Louis,... 

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