!
! Kapoor, Utkarsh
!
! Email: utkarsh.kapoor@okstate.edu
!
! Other Contributor: Jindal K. Shah
!
! U. Kapoor and J. K. Shah "Molecular Simulation Investigation of Pure and Mixed Gas Absorption in a Non-Ideal Binary Ionic Liquid Mixture" manuscript in preparation
!
!

! This is the input file for a simulation of [C4mim]Cl_x[NTf2]_{1-x}+CO2 with x = 0.5

# Run_Name
equi_hmimnf2t
!-------------------------------All output files will be created by this name

# Sim_Type
gemc_npt
!-------------------------------This is type of simulation.

# Nbr_Species
3
!-------------------------------Total number of species: 3 for IL + CO2

# VDW_Style
LJ   cut_tail   16.0
LJ   cut_tail   30.0
!------------------------------- LJ cut-off

# Mixing_Rule
LB
!------------------------------ LJ interaction parameters

# Charge_Style
coul Ewald 16.0 1E-5
coul Ewald 30.0 1E-5
!-------------------- coulombic cut-off with maximum precision

# Rcutoff_Low
0.5
!-------------------------- Tolerance

# Molecule_Files
HMIM.mcf 300
NTF2.mcf 300
CO2.mcf  500
!-------------------- Total number of molecules of each species
!----------------------------------------------------------one line per species

# Box_Info
2
cubic
67

cubic
100.0
!-------------------------------------------------------line 1: number of boxes
!--------------------------------------------------------------line 2: box type (liquid)
!--------------------------------------------------------------line 3: box size (gas)
!--------------------------------------------------------------repeat for second box

# Temperature_Info
300.0
300.0
!----------------------------------------------------------one temperature per box

# Pressure_Info
1.0
1.0
!------------------------ Pressure at which absorption isotherm is predicted

# Move_Probability_Info

# Prob_Translation 
0.30
0.5 0.5 0.5
0.0 0.0 12.0
!---------------------Thermal move
!--------------------- Probability
!--------------------- Maximum translation (Automatic optimization during simulation)

# Prob_Rotation
0.30
60.0 60.0 30.0
0.0 0.0 180.0
!---------------------Thermal move
!--------------------- Probability
!--------------------- Maximum translation (Automatic optimization during simulation)

# Prob_Regrowth
0.30
0.45 0.45 0.1 
!---------------------Thermal move
!--------------------- Probability
!--------------------- Maximum translation (Automatic optimization during simulation)

# Prob_Volume
0.005
200.0
200.0 
!---------------------Volume move (equality of pressure) - both box volumes vary independently
!--------------------- Probability
!--------------------- Maximum Volume Change (Automatic optimization during simulation)

# Prob_Swap
0.095
none none cbmc 
!---------------------Insertion/deletion move (equality of chemical potential)
!--------------------- Probability
!--------------------- species that can move from one box to another. IL cannot, no vapor pressure.

# Done_Probability_Info
!---------------------one line for each box and one entry/line for each species
!-----------------------------------------each molecule moves per volume change

# Start_Type
read_config 300 300 4 box.xyz
make_config 0 0 496 

!--------make_config: one line for each species and one entry/line for each box
!------------------------------------------------------------read_old: filename
!----------------------------------------------------------checkpoint: filename

# Run_Type
equilibration 1000 50
!-------------------------Equilibration: update maximum widths every 1000 steps/update maximum
!-------------------------volume displacement every 50 steps


# Simulation_Length_Info
units       steps
prop_freq   5000
coord_freq  100000
run         10000000
!------------------ 
!---------------------------------------Total number of steps = 25 million Monte Carlo steps

# Seed
625182111 625182112
!--------------------------------------- Seeds for Random number generator

# Property_Info 1
Energy_Total
Density
Nmols
Volume
Pressure
!-------------------------------------- Properties of interest

# Property_Info 2
Energy_Total
Density
Nmols
Volume
Pressure
!-------------------------------------- Properties of interest

# CBMC_Info
kappa_ins 12
kappa_dih 12
rcut_cbmc 6.5  6.5
!------------------------------------------------------------------------------

# Pair_Energy
TRUE
!------------------------------------------------------------------------------

# Verbose Logfile
TRUE
!------------------------------------------------------------------------------

# Fragment_Files
species1/frag1/frag1.dat  1
species1/frag2/frag2.dat  2
species1/frag3/frag3.dat  3
species1/frag4/frag4.dat  4
species1/frag5/frag5.dat  5
species1/frag6/frag6.dat  6
species1/frag7/frag7.dat  7
species1/frag8/frag8.dat  8
species2/frag1/frag1.dat  9
species2/frag2/frag2.dat  10
species2/frag3/frag3.dat  11
species2/frag4/frag4.dat  12
species2/frag5/frag5.dat  13
species3/frag1/frag1.dat  14
!---------------------------------------------------------one line per fragment

END