Accessible Surface Area

The algorithm by Lee and Richards (1971) is used to compute the accessible surface area (MODE=ACCEss) or the contact area (MODE=CONTact). The routine uses the van der Waals radii (Eq. 4.10) for all atoms as specified in the parameter statement. Upon completion, the accessible surface area for each selected atom is stored in the RMSD atom property (in Å$^2$ units).


Xplor-NIH 2024-06-11