In calculating the solvation energy of proteins, the hydration effects, drug binding, molecular docking, etc., it is important to have an efficient and exact algorithms for computing the solvent accessible surface area and the excluded volume of macro-molecules. Here we present a Fortran package based on the new exact analytical methods for computing volume and surface area of overlapping spheres. In the considered procedure the surface area and volume are expressed as surface integrals of the second kind over the closed region. Using the stereographic projection the surface integrals are transformed to a sum of double integrals which are reduced to the curve integrals. MPI Fortran version is described as well. The package is also useful for computing the percolation probability of continuum percolation models.
|Number of pages||38|
|Journal||Computer Physics Communications|
|State||Published - 1 Jan 2005|