Hi Lammps users,
I have to make a Fix GCMC simulation, in which I need to find out how many atoms are in a certain volume considering the pressure value in the input.
I have tried to start with a box that has already one molecule in it, but there is something wrong in my work and I cannot find out where the mistake is.
boundary p p p
pair_style lj/class2/coul/long 16.0
kspace_style ewald 1.0e-04
molecule 1 argon.txt
group Ar type 1
variable density equal atoms/vol
variable specdensity equal v_density/0.6022
fix 1 all gcmc 1 100 100 1 29494 87.0 1 0.05 mol argon.molecule pressure 0.4 fugacity 0.999 full_energy
thermo_style custom step temp pe press vol v_specdensity