# demo for atom style template simulating a cyclohexane methane mixture
# part 1: creating system with create_atoms

units real
boundary p p p
molecule cychex cyclohexane.mol
atom_style template cychex

pair_style lj/cut 12.0
pair_modify mix geometric tail yes
bond_style harmonic
angle_style harmonic
dihedral_style harmonic

lattice sc 6.0
variable boxlen index 4.0
region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice
create_box 2 box bond/types 1 angle/types 1 dihedral/types 1

create_atoms 0 box mol cychex 734594
create_atoms 2 random 800 495437 box

mass 1 14.027
mass 2 16.043

pair_coeff 1 1  0.1180  3.905
pair_coeff 2 2  0.2940  3.730

bond_coeff      1  260.00 1.5260
angle_coeff     1  63.0   112.40
dihedral_coeff  1  2.0 1 3

thermo 100
minimize 0.001 0.001 500 1000
reset_timestep 0

velocity all create 100.0 6234235
fix 1 all nvt temp 100.0 300.0 1.0
# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu
run 2500
#write_data template-mix.data
#write_restart template-mix.restart