GCMC simulation of CO2 in zeolite
use gaspressure                 # use the partial pressure in GCMC moves (as opposed to chemical potential)
finish
temperature       273.0
acceptmolmoveupdate  200        # Period (in moves) at which the maximum move size is recalculated
acceptmolrotupdate  200         # Period (in moves) at which the maximum rotation angle is updated
steps             100000        # Number of moves to perform in simulation
equilibration     50000        # Equilibration time before statistics are gathered (in moves)
print               1000        # Information is output every 'print' moves     
revconformat dlpoly             # REVCON file is in DL_POLY CONFIG format
stack              10000        # Size of blocks (in moves) for block averaging
maxmolrot           0.005       # Initial maximum rotation angle (degrees) 
move molecule 1 20              # Perform translation moves for 1 molecule type (co2) 20% of the time
co2
move rotatemol 1 20             # Perform rotation moves for 1 molecule type (co2) 20% of the time
co2
move gcinsertmol 1 60 0.5       # Perform insertion/removal moves for co2 60% of the time, with a min. distance of 0.5 from atoms for inserts 
co2 0.0001                      # Use a partial pressure of 0.0001 (katm) for co2
start
