GCMC for Ar in zeolite using partial pressure
use gaspressure               ! use partial pressure of gas
finish
temperature      298.0        ! temperature
noewald 1
steps               2500      ! no of steps
acceptatmmoveupdate  200       ! update rmax for displacement every 20 steps
equilibration       125000     ! no of steps for equilibration
print                1        ! print every 100 steps
sample coordinates 10000       ! dump coordinates every 1000 steps
revconformat dlpoly
stack               100
move gcinsertatom 1 100 1.8    ! no of atms to put in, frequency of gcmc, min distance in overlap
Ar core 0.002                 !the partial pressure of Ar in katms-increase/decrease to change gas loading
start 
