GCMC simulation LJ fluid
finish

seeds 12 34 56 78               # Seed RNG seeds explicitly to the default                          

# k_B = 0.000086173303eV / K  => k_B * T = 0.000086173303 * (T/K) *eV => k_B * T / epsilon = 0.000086173303 * (T/K) * (epsilon / eV)
# Here epsilon=1eV. Hence (T/K) = (k_B*T/epsilon)/0.000086173303

#temperature     17406.783165779   # kB*T/epsilon = 1.5
temperature     23209.044221039   # kB*T/epsilon = 2.0

steps           120000
#steps 600000

yamldata 100


# Activity a=exp(mu/(k_B*T)) =>  mu/(k_B*T) = ln(a)  =>  mu=k_B*T*ln(a)  => mu/epsilon = (k_B*T/epsilon)*ln(a)

move gcinsertmol 1 100 0.7
lj 0.038


# Try mu/epsilon   = -4.9, -5.0, -5.1
# Corresponds to a = 0.038133327, 0.035673993, 0.03337327

# Try a=0.038, 0.035, 0.033
 

#lj 0.03    # mu/epsilon =-5.259836846
#lj  0.04        # mu/epsilon = -4.828313737
#lj  0.05        # mu/epsilon = -4.493598411


start 

