Cavity calculations currently use the centroid of all atoms when calculating the volume. However, this does not provide a good representation of the centre of the assembly in cases where there are unequally distributed side chains. A better approach would either be to use the gbu coordinate points otherwise simply the centriod calculated from metal atoms.
Cavity calculations currently use the centroid of all atoms when calculating the volume. However, this does not provide a good representation of the centre of the assembly in cases where there are unequally distributed side chains. A better approach would either be to use the gbu coordinate points otherwise simply the centriod calculated from metal atoms.