# ethane Equilibration

log log.eth
units		real
molecule ETH c2h6.data 
#atom_style	template ETH
atom_style	full
bond_style harmonic



boundary p p p 

lattice		fcc 54.49
region		box block 0 10 0 10 0 10
create_box	1 box bond/types 1 extra/bond/per/atom 1


mass 1 15.035

create_atoms 0 box mol ETH 19871010  
#create_atoms 0 random 540 1111 NULL mol ETH 19871010 


velocity	all create 300 482748

pair_style lj/cut 14.0
pair_coeff 1 1 0.1946 3.750
bond_coeff 1 95.806 1.54
special_bonds lj 0.0 0.0 0.0

minimize 1.0e-5 1.0e-7 1000 10000


fix   fxnpt all npt temp 300.00 300.00 100.0 iso 4.98 4.98 1000

dump		id all atom 500 dump.Equeth.lammpstrj


timestep 1.0
thermo_style custom step temp press etotal density vol
thermo		500
run   2000000