# A mixture of drug, water and C60 
# 
# Specify the file extension and output filename 
# tolerance specifies the minimum distance between two atoms 
# filetype pdb 
output final.pdb 
tolerance 2.0 
# 
# next we specify the pdb file of the drug 
# seed is just a random number, can be anything 
# number is the total number of molecules of the drug 
# inside box specifies that the drug has to be 
# inserted inside the box of dimensions 0 0 0 50 50 50 
# first three are x,y,z coordinate of origin of box 
# next three are the end coordinates 
# 
structure drug.pdb
 seed 1232131
 number 10
 inside box 0 0 0 50 50 50
end structure 
# 
# perform the same for all other molecules you want 
# to place randomly 
# 
structure water.pdb
 seed 1982453
 number 4500
 inside box 0 0 0 50 50 50
end structure 
# 
# In case you want to fix an atom or molecule 
# use fixed command and specify the x,y,z coordinates 
# first three are the xyz coordinates
# next three are the rotation you want to add
#
structure C60.pdb
 number 0 
 center 
 fixed 50 50 50 0 0 0 
end structure