Sambvca 2.1 Distribution

Source file       :   sambvca21.f
Information       :   Fortran source code to calculate buried volume and array of points 
                      defining the surface of the catalytic pocket.
To be compiled as :   gfortran -o  sambvca21.x sambvca21.f
Executed as       :   sambvca21.x myfile      It automatically generates a myfile.out plus other output files
Input file        :   Input file is myfile.inp, examples with instructions in the Examples directory.
Binary file       :   sambvca21-MacOS.x  Binary file compiled on a MacOS using gfortran
Binary file       :   sambvca21-linux.x  Binary file compiled on an Ubuntu box using gfortran

Script file       :   plot_map.py
Information       :   Python script file to generate png and a ps images of the catalytic pocket.
Executed as       :   plot_map.py  myfile-TopSurface.dat levels-spacing
Input file        :   Input file is myfile-TopSurface.dat generated by sambvca21.x
Input             :   levels-spacing is a numerical value indicating the spacing between isocontours levels.

Examples          :   Directory with 12 examples. Check the README file there for further info

Citation          :   Failvene et al. Nat. Chem. 2019, DOI:10.1038/s41557-019-0319-5 
