Computing the Partial Charge of Huge Molecular System by Distributed Parallel Processing

Because it is an extremely hard problem to treat a huge molecular system like a photosynthetic reaction center, we must investigate such a system with a molecular mechanics. Moreover, the electron transfer reaction requires quantum chemical information. The charge equilibration method determines the partial charge depending on the structure and environment by solving a linear equation with a dimension of atom's number. The distributed parallel processing can do the computation efficiently.