! This is the input file for a short GCMC simulation of CH4 in Silicalite at 300.0 K.

# Run_Name
water.out
!--------------

# Sim_Type
gcmc
!---------------

# Nbr_Species
1
!----------------

# VDW_Style
lj cut_tail 13.0
!----------------

# Charge_Style
coul ewald 12.0 1E-5
!----------------

# Seed_Info
86722316473 59009854321
!-------------------

# Rcutoff_Low
0.15
!----------------

# Mixing_Rule
LB
!-------------------

# Pair_Energy
true
!-----------

# Molecule_Files
spc.mcf 5000
!------------------------

# Box_Info
1
orthogonal
40.00  40.00  40.00
!-------------------------

# Temperature_Info
300.0 
!------------------

# Chemical_Potential_Info
-40.0
!------------------------

# Move_Probability_Info

# Prob_Translation
0.2
2.0

# Prob_Insertion
0.2
cbmc

# Prob_Rotation
0.2
180.0 

# Prob_Regrowth
0.2
1  

# Prob_Deletion
0.2

# Done_Probability_Info
!----------------------

# Start_Type
make_config 30
!------------------

# Run_Type
equilibration   600  
!------------------

# Simulation_Length_Info
units        steps
prop_freq    400
coord_freq   40000
run          10000000
!----------------------------

# Property_Info 1 
energy_total
nmols
volume
pressure
mass_density
!----------------

# Fragment_Files
species1/frag1/frag1.dat  1
!---------------------------------------------------------one line per fragment

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

END