| Abstract |
The calculation of nonbonded, and especially electrostatic,
interactions is
a major bottleneck in molecular simulations. To make matters worse, a consensus is emerging among researchers concerning the general inadequacy
of fixed point-charge models and the desirability of including electronic
polarizability in the models. Presented here is a report of recent work on
two projects, each yielding impressive performance gains. The first is the
use of hierarchical interpolation of interaction potentials on nested
grids
to calculate energies and forces in linear time for both periodic or
nonperiodic boundary conditions. The second is the self-consistent
solution
of large dense linear systems for the induced dipole model. This is joint
work with David J. Hardy and Wei Wang. |
