# a temp/region test taking SPC/E water as an example

# settings

variable            t equal 300 

# problem setup

units		            real
boundary            p p p 
atom_style      	  full

read_data           water.data

pair_style          lj/cut/coul/long 10 10
kspace_style        pppm 1.0e-4                   

pair_coeff          1 1 0.1553 3.166
pair_coeff          * 2 0.0000 0.0000

bond_style          harmonic
angle_style         harmonic
dihedral_style      none
improper_style      none

bond_coeff          1 1000.00 1.000
angle_coeff         1 100.0 109.47

special_bonds       lj/coul 0 0 0

neighbor            2.0 bin 
neigh_modify        every 1 delay 10 check yes

region		          box block INF INF INF INF INF INF
compute             t all temp/region box #calculate overall temperature of the system 
compute             ke all ke


# equilibration and thermalization

fix                 1 all shake 0.0001 20 0 b 1 a 1
fix                 2 all nvt temp 300 300 100.0
velocity            all create 300 102486 mom yes rot yes dist gaussian

timestep            1
thermo              1000
thermo_style        custom step temp c_t ke c_ke ebond eangle
run                 10000