Two-center-multipole expansion method: Application to macromolecular systems

Two-center-multipole expansion method: application to macromolecular systems.

We propose a theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an alternative to the well-known fast multipole method. Its efficiency, accuracy, and applicability to macromolecular systems is analyzed and discussed in detail.

Multipole expansion of dislocation interactions: Application to discrete dislocations

Transferable atom equivalent multicentered multipole expansion method

The transferability of atomic and functional group properties is an implicit concept in chemistry. The work presented here describes the use of Transferable Atom Equivalents (TAE) to represent molecular electrostatic potential fields through the use of integrated atomic multipole moments that are associated with each TAE atom type used in the reconstruction. TAE molecular surface distributions ...

Application of Multipole Expansions To Boundary Element Method

The Boundary Element Method (BEM) has long been considered to be a viable alternative to the Finite Element Method (FEM) for doing engineering analysis. The BEM reduces the dimensions of the problem by one and leads to smaller system of equations. One of the inherent limitations of the BEM has been the long time required for the solution of large problems. This makes the BEM prohibitively expen...

Error Minimization of Multipole Expansion

In this paper, we focus on the truncation error of the multipole expansion for the fast multipole method and the multilevel fast multipole algorithm. When the buffer size is large enough, the error can be controlled and minimized by using the conventional selection rules. On the other hand, if the buffer size is small, the conventional selection rules no longer hold, and the new approach which ...