! This is the input file for a short simulation of MWW Toluene adsorbed in MFI at 300K and 1.0 bar. # Run_Name MWW_Toluene !------------------------------------------------------------------------------ # Sim_Type GCMC !------------------------------------------------------------------------------ # Nbr_Species 2 !------------------------------------------------------------------------------ # VDW_Style LJ cut_tail 12.0 !------------------------------------------------------------------------------ # Charge_Style coul Ewald 12.0 1E-5 !----------------------------------------"NONE" or "Coul Ewald cutoff accuracy" # Intra_Scaling 0.0 0.0 0.5 1.0 0.0 0.0 0.5 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 !----------------------------------------------vdw, coul lines for each species # Mixing_Rule custom C00_s1 O_s2 73.543 3.007 C01_s1 O_s2 73.543 3.007 C02_s1 O_s2 73.543 3.007 C03_s1 O_s2 73.543 3.007 C04_s1 O_s2 73.543 3.007 C05_s1 O_s2 73.543 3.007 C06_s1 O_s2 73.543 3.007 H07 O_s2 49.064 2.606 H08 O_s2 49.064 2.606 H09 O_s2 49.064 2.606 H10_s1 O_s2 49.064 2.606 H11_s1 O_s2 49.064 2.606 H12_s1 O_s2 49.064 2.606 H13_s1 O_s2 49.064 2.606 H14_s1 O_s2 49.064 2.606 C00_s1 Si_s2 0.000 0.000 C01_s1 Si_s2 0.000 0.000 C02_s1 Si_s2 0.000 0.000 C03_s1 Si_s2 0.000 0.000 C04_s1 Si_s2 0.000 0.000 C05_s1 Si_s2 0.000 0.000 C06_s1 Si_s2 0.000 0.000 H07 Si_s2 0.000 0.000 H08 Si_s2 0.000 0.000 H09 Si_s2 0.000 0.000 H10_s1 Si_s2 0.000 0.000 H11_s1 Si_s2 0.000 0.000 H12_s1 Si_s2 0.000 0.000 H13_s1 Si_s2 0.000 0.000 H14_s1 Si_s2 0.000 0.000 C00_s1 C01_s1 34.204 3.525 C00_s1 C02_s1 34.204 3.525 C00_s1 C03_s1 34.204 3.525 C00_s1 C04_s1 34.204 3.525 C00_s1 C05_s1 34.204 3.525 C00_s1 C06_s1 34.204 3.525 C00_s1 H07 22.392 3.000 C00_s1 H08 22.392 3.000 C00_s1 H09 22.392 3.000 C00_s1 H10_s1 22.392 2.960 C00_s1 H11_s1 22.392 2.960 C00_s1 H12_s1 22.392 2.960 C00_s1 H13_s1 22.392 2.960 C00_s1 H14_s1 22.392 2.960 C01_s1 C02_s1 35.225 3.550 C01_s1 C03_s1 35.225 3.550 C01_s1 C04_s1 35.225 3.550 C01_s1 C05_s1 35.225 3.550 C01_s1 C06_s1 35.225 3.550 C01_s1 H07 23.061 3.025 C01_s1 H08 23.061 3.025 C01_s1 H09 23.061 3.025 C01_s1 H10_s1 23.061 2.985 C01_s1 H11_s1 23.061 2.985 C01_s1 H12_s1 23.061 2.985 C01_s1 H13_s1 23.061 2.985 C01_s1 H14_s1 23.061 2.985 C02_s1 C03_s1 35.225 3.550 C02_s1 C04_s1 35.225 3.550 C02_s1 C05_s1 35.225 3.550 C02_s1 C06_s1 35.225 3.550 C02_s1 H07 23.061 3.025 C02_s1 H08 23.061 3.025 C02_s1 H09 23.061 3.025 C02_s1 H10_s1 23.061 2.985 C02_s1 H11_s1 23.061 2.985 C02_s1 H12_s1 23.061 2.985 C02_s1 H13_s1 23.061 2.985 C02_s1 H14_s1 23.061 2.985 C03_s1 C04_s1 35.225 3.550 C03_s1 C05_s1 35.225 3.550 C03_s1 C06_s1 35.225 3.550 C03_s1 H07 23.061 3.025 C03_s1 H08 23.061 3.025 C03_s1 H09 23.061 3.025 C03_s1 H10_s1 23.061 2.985 C03_s1 H11_s1 23.061 2.985 C03_s1 H12_s1 23.061 2.985 C03_s1 H13_s1 23.061 2.985 C03_s1 H14_s1 23.061 2.985 C04_s1 C05_s1 35.225 3.550 C04_s1 C06_s1 35.225 3.550 C04_s1 H07 23.061 3.025 C04_s1 H08 23.061 3.025 C04_s1 H09 23.061 3.025 C04_s1 H10_s1 23.061 2.985 C04_s1 H11_s1 23.061 2.985 C04_s1 H12_s1 23.061 2.985 C04_s1 H13_s1 23.061 2.985 C04_s1 H14_s1 23.061 2.985 C05_s1 C06_s1 35.225 3.550 C05_s1 H07 23.061 3.025 C05_s1 H08 23.061 3.025 C05_s1 H09 23.061 3.025 C05_s1 H10_s1 23.061 2.985 C05_s1 H11_s1 23.061 2.985 C05_s1 H12_s1 23.061 2.985 C05_s1 H13_s1 23.061 2.985 C05_s1 H14_s1 23.061 2.985 C06_s1 H07 23.061 3.025 C06_s1 H08 23.061 3.025 C06_s1 H09 23.061 3.025 C06_s1 H10_s1 23.061 2.985 C06_s1 H11_s1 23.061 2.985 C06_s1 H12_s1 23.061 2.985 C06_s1 H13_s1 23.061 2.985 C06_s1 H14_s1 23.061 2.985 H07 H08 15.097 2.500 H07 H09 15.097 2.500 H07 H10_s1 15.097 2.460 H07 H11_s1 15.097 2.460 H07 H12_s1 15.097 2.460 H07 H13_s1 15.097 2.460 H07 H14_s1 15.097 2.460 H08 H09 15.097 2.500 H08 H10_s1 15.097 2.460 H08 H11_s1 15.097 2.460 H08 H12_s1 15.097 2.460 H08 H13_s1 15.097 2.460 H08 H14_s1 15.097 2.460 H09 H10_s1 15.097 2.460 H09 H11_s1 15.097 2.460 H09 H12_s1 15.097 2.460 H09 H13_s1 15.097 2.460 H09 H14_s1 15.097 2.460 H10_s1 H11_s1 15.097 2.420 H10_s1 H12_s1 15.097 2.420 H10_s1 H13_s1 15.097 2.420 H10_s1 H14_s1 15.097 2.420 H11_s1 H12_s1 15.097 2.420 H11_s1 H13_s1 15.097 2.420 H11_s1 H14_s1 15.097 2.420 H12_s1 H13_s1 15.097 2.420 H12_s1 H14_s1 15.097 2.420 H13_s1 H14_s1 15.097 2.420 Si_s2 O_s2 0.280 3.095 !---------------------------------------------------------------LB or geometric # Seed_Info 298742741 275874582 !------------------------------------------------------------------------------ # Rcutoff_Low 0.5 !----------------------------------------------------------------------Angstrom # Pair_Energy true # Molecule_Files Toluene.mcf 800 MWW_3x3x2.mcf 1 !----------------------------------------------------------one line per species # Box_Info 1 cell_matrix 41.350400 0.000000 0.000000 -19.557400 36.136200 0.000000 0.000000 0.000000 48.968300 !-------------------------------------------------------line 1: number of boxes !--------------------------------------------------------------line 2: box type !-------------------------------------------------line 3: box size in Angstroms ! 4.13504 3.61362 4.89683 0.00000 0.00000 -1.95574 # Temperature_Info 623.15. !------------------------------------------------------------------------Kelvin # Chemical_Potential_Info 500000.0 none !----------------------------------------- muCh4, muCo2, zeolite do not need mu !------------------------------------------------------------------------kJ/mol # Move_Probability_Info # Prob_Translation 0.2 10.0 0.0 # Prob_Rotation 0.2 30.0 0.0 # Prob_Regrowth 0.2 1.0 0.0 # Prob_Insertion 0.2 cbmc none # Prob_Deletion 0.2 # Done_Probability_Info !---------------------one line for each box and one entry/line for each species # Start_Type read_config 0 1 MWW_3x3x2.xyz !add_to_config 0 1 MWW_3x3x2.xyz 1 0 !make_config 10 1 !------------------------------------------------------------------------------ # Run_Type Production 10000 !--------------------------Equilibration: update each 100 steps !---------------------------Production: report success ratio for each move type # Average_Info 0 !------------------------------------------------------------ 0 == yes, 1 == no # Simulation_Length_Info Units Steps Prop_Freq 10000 Coord_Freq 10000 Run 100000000 !# Done_Simulation_Length_Info !-------------------------------------- output properties each 500 steps; !--------------------------------------output XYZ each 500000 run 1000 steps # Property_Info 1 Energy_Total Nmols Pressure !------------------------------------------------------------------------------ # Fragment_Files species1/frag1/frag1.dat 1 !---------------------------------------------------------one line per fragment # CBMC_Info kappa_ins 25 kappa_rot 25 kappa_dih 25 rcut_cbmc 20 !------------------------------------------------------------------------------ END