Electrostatic effects induced by charged particle systems are important in many areas of biology, chemistry and physics. In the case of a dielectric medium, a common form of pairwise interaction is the screened Coulomb potential. The screened Coulomb potential arises in many applications including studies of DNA structure and dusty plasmas. These potentials are used to investigate basic properties of the system such as conformational stability and binding affinity and their efficient computation is a major concern.
Researchers at the University of Michigan have developed a software code for fast evaluation of the Coulomb potential due to a set of point charges. The algorithm uses a tree-based hierarchical particle-cluster method with variable order Taylor expansions in Cartesian coordinates. The code is applicable to problems in molecular dynamics and fluid dynamics.
Applications and Advantages
- Calculation of Coulomb potential
- Suited for non-homogeneous particle distributions as in the sphere and 8-sphere test cases