# number of molecules # - Set to zero when requesting a fixed box size # - It will be calculted from the concentration and nmols = 0 # Put here the x,y,z dimension of the periodic box fixeddim = 350., 350., 350. # number of solute types ntype = 2 # is there a surface? (0 = no surface, 1 = surface) # The fixed box calculation does not currently work with a surface surf = 0 # Molecular weight of each solute [Da] mw = 12331.8, 10903.0 # Mass concentration of each solute [g/L] dens = 15.0, 15.0 # PDB file to read in pdbfiles = barnase_noh.pdb, barstar_noh.pdb # Set seed (integer) # 0 Processor reinitializes the seed randomly from the date and time # N (integer) specify the seed seed = 123 # Option to set how conservative genbox is in avoiding overlaps fit_factor = 1.0 # Number of times genbox will attempt to place each solute in box max_iter = 5000