# ----------------- Init Section -----------------

variable mu     equal -6.05223
variable temp   equal 300



units           real # angstroms, kCal/mole, Daltons, Kelvin                                                                
atom_style      full # select column format for Atoms sectioninclude "system.in.init"
dimension       3
boundary        p p p


bond_style      harmonic                          # parameters needed: k_bond, r0
angle_style     harmonic                         # parameters needed: k_theta, theta0


pair_style      lj/cut/coul/long  14         # params needed: epsilon sigma
pair_modify     mix arithmetic # using Lorenz-Berthelot mixing rules
kspace_style    pppm 0.0001



# ----------------- Atom Definition Section -----------------

read_data         system.data
#read_restart     gcmc.restart
region cylinder   cylinder z 30.1958 53.28675 15 0 106.5735 units box

create_atoms	  5 random 3 34641 cylinder  units box
group             CH4 type 5

group rigid type 4  3  2
group notmove union rigid
group move subtract all notmove


neighbor        2.0 bin
neigh_modify    every 2 delay 0 check yes
neigh_modify    exclude type 3 1


# generate initial velocities for atoms using gaussian distribution,

velocity   all create ${temp} 23482341 loop local

minimize 1.0e-4 1.0e-6 100 1000
write_data      insert_MET.data


# ----------------- Run Section -----------------
timestep        0.1  

variable        CH4  equal count(CH4)

compute		mdtemp all temp
compute_modify  mdtemp dynamic/dof yes

compute_modify	thermo_temp dynamic yes
thermo_style    custom step  temp  press pe ke  etotal vol density v_CH4 c_mdtemp
thermo_modify   flush yes
thermo          100

fix		1 notmove setforce 0.0 0.0 0.0
fix             2 CH4 gcmc 1 10 10 5 96432 ${temp} ${mu} 0.1 region cylinder tfac_insert 1.5 full_energy group CH4
fix		3 move nvt temp ${temp} ${temp} 100
fix_modify	3 dynamic/dof yes temp mdtemp

restart         100 insertMET.restart insertMET.restart

dump 		1 all xyz 100 equi1.xyz

restart		100	gcmc1.restart gcmc1.restart


run             10000000