MolEnergy is a library of routines for efficiently computing molecular free energies. The primary components are: Octree-based approximation algorithms for computing pairwise Lennard-Jones and Coulombic potentials, Born radii and generalized Born polarization energy, Nonuniform fast Fourier transform approach (using NFFT) to computing generalized Born polarization energy, and Kernel independent fast multipole-based boundary element solver for the Poisson-Boltmzann equation (using KIFMM3d and PETSc).
References in zbMATH (referenced in 1 article )
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- Bajaj, Chandrajit; Chen, Shun-Chuan; Rand, Alexander: An efficient higher-order fast multipole boundary element solution for Poisson-Boltzmann-based molecular electrostatics (2011)