This tool calculates the (Solvent) Accessible Surface Area in a MOF and similar structures. Input can be a CIF, RES, INS or SPF file. The result of the calculation is shown on the non-graphics terminal window and documented in the .lis file.
The tool is invoked by clicking SASA on the main PLATON menu. Alternatively the SASA [p1[p2]] keyboard command can be issued. The parameters p1 & p2 have default values of 1.84 Angstrom (= probe radius) and 5000 (= number of MonteCarlo probes). The van der Waals radii that are used in the calculation are those implemented in PLATON.
This tool is loosely related to the method published and implemented by T. Duren et al., J. Phys. Chem. C, 2007, 111, 15350-15356.

See example data and result listing


01-Nov-2021, A.L.Spek