P R O G R A M F U L L E R E N E
A PROGRAM FOR TOPOLOGICAL ANALYSIS OF FULLERENES
The program creates cartesian coordinates for fullerenes isomers
and performs a topological/graph theoretical analysis.
The results can be used for plotting fullerene graphs
(Schlegel diagrams) and 3D structures, and as a starting
point for further quantum theoretical treatment.
--> See Manual/UserManual.pdf for input instructions and copyright message. Report all problems back to us (emails are provided in the user manual).
The program is LINUX/UNIX based and works fine with gfortran and
gc compilers
You need to use the Makefile included in fullerene.zip. Simply type make.
The executable "fullerene" runs on a mac intel as:
./fullerene
A database is provided for general isomers up tp C150 and for IPR isomers up to C200. The database files need to be moved into the right folders called
fullerene/database/All fullerene/database/IPR fullerene/database/Yoshida fullerene/database/HOG