Delete example file on request of @athomps

# GCMC for LJ simple fluid, no dynamics

# T = 2.0

# rho ~ 0.5

# p ~ 1.5

# mu_ex ~ 0.0

# comparable to Frenkel and Smit GCMC Case Study, Figure 5.8 

# variables modifiable using -var command line switch

variable        mu index -1.25

variable        temp index 2.0

variable	disp index 1.0

variable        lbox index 5.0

# global model settings

units           lj

atom_style      atomic

pair_style      lj/cut 3.0 

pair_modify	tail no # turn of to avoid triggering full_energy

# box

region		box block 0 ${lbox} 0 ${lbox} 0 ${lbox}

create_box	1 box

# lj parameters

pair_coeff	* * 1.0 1.0

mass		* 1.0

# we recommend setting up a dedicated group for gcmc

group		gcmcgroup type 1

# gcmc

fix             mygcmc gcmcgroup gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp} max 50

# atom count

variable 	type1 atom "type==1"

group 		type1 dynamic gcmcgroup var type1

variable        n1 equal count(type1)

# averaging

variable	rho equal density

variable	p equal press

variable	nugget equal 1.0e-8

variable        lambda equal 1.0

variable     	muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})

fix 		ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat

variable	rhoav equal f_ave[1]

variable	pav equal f_ave[2]

variable	muexav equal f_ave[3]

variable	n1av equal f_ave[4]

# output

variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})

variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})

variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})

compute_modify  thermo_temp dynamic yes

thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av

thermo          1000

# run

run             10000