Developed under a Research, Scholarship, and Creative Activities (RSCA) grant, this tool addresses the limitations of traditional multipole expansions when coarse-graining electrostatic potentials. It implements a distributed multipole expansion algorithm that represents electrostatic potentials accurately near the surfaces of biological molecules.
It combines automatic geometric partitioning with Octree spatial structures to model those molecules efficiently. The algorithms handle data parsing, partition merging, and the iterative reduction of molecular complexity while preserving the properties that matter. Coarse-grained models built this way improve computational efficiency substantially, which is what makes large-scale simulation of complex biophysical systems tractable.