The psi88 package can now be deleted. Change to the marching directory. Apply psi1.25.patch or psi1.50.patch to psi1.f . These patches modify the output format of psi1 to that required for surfacing and set the grid-size to 25x25x25 or 50x50x50, respectively. Edit the Makefile to adjust the tcl library and include file variable to suit your system.
Type make .
Thus far the software has been tested on IRIX 5.3 and Linux 2.0.30. Use The program marching calculates an isosurface from three dimensional grid-based data. By selecting appropriate values for both these options the surface can be pasted into a pdb file. To generate molecular orbitals a tcl script, orbgen , is provided. Surfaces can now be generated using the grid file and the marching program.