SYSTEM FOR CALCULATING THE ELECTROSTATIC FORCE DUE TO A SYSTEM OF CHARGED BODIES IN MOLECULAR MODELING

摘要

Molecular modeling of a system constuting rigid bodies wherein electrostatic interactions are computed between the rigid bodies instead of the individual atoms (30, 31, 32, 33, 34, 35, 36, 37, 38). The total translational force and rational force and momentum are computed via approximate multipole expansion (35). When the approximations are applied to small or medium sized molecules, the electrostatic force computations are faster than the direct or fast multipole methods.