Config.in

# The Initial Population size. 
kick_numb_input = 1000

# The size of the box (in Angstroms) length, width, and height. 
box_size = 6.00,6.00,6.00

# Element symbols and number of atoms for each chemical species. (example: Li 05 )
chemical_formula = 

# Name of molecular fragments in the simulation.
fragments = H2O,H2O

# Restricted molecular fragment (YES/NO).
fragm_fix = NO
# Search for duplicate molecular fragments (0=No/1=Yes)
duplicates = 0

# Number of final geometries.
kick_numb_output = 10


# # Configuring the program for chemistry packages 
# The number of processors to use in the run (the value may be used to create the output file) and memory to be used in GB.
core_mem = 4,4
# The charge and multiplicity of the candidate.
charge_multi = 0,1

# # Initial geometrical relaxation methods: 
# Force Field of Open Babel        (GAFF,Ghemical,MMFF94,MMFF94s,UFF)
# Semiempirical methods of MOPAC   (NOOPT AUX LARGE PM6).
# Input file Force Field of ReaxFF (reaxxFF.Carbon)
init_relax = UFF


# software mopac and gaussian (mopac/gaussian)
software = gaussian

# # keywords for gaussian and mopac
# Gaussian
header = PBE1PBE/SDDAll scf=(maxcycle=512)  opt=(cartesian,maxcycle=512)

# Mopac
#header = AUX LARGE PM6