VARIATION OF SURFACE PARTITION IN GEPOL - EFFECTS ON SOLVATION FREE-ENERGY AND FREE-ENERGY PROFILES

The problem of defining efficient strategies for partitioning the cavi ty surface in QM solvation procedures based on boundary elements metho ds is considered here. The GEPOL procedure to get the cavity surface, and its partition into tesserae is adopted as a starting point: a vers ion with variable tesselation is presented. The procedure to build the new sphere tesselations is described and several different options to select the surface partition have been implemented. The effects of th e variation of the surface partition on the free energy of solvation o f several solutes are also presented. Two free energy of solvation pro files evaluated with several different cavity partitions are analysed. We find that a radius-driven tesselation for every sphere reduces the number and extension of the cavity artefacts.