## Set temperature
variable T equal 301

units real
atom_style full

read_restart restart.250K

include forcefield.SPCE
pair_modify tail no

group hydrogen type 1
group oxygen type 2

neighbor 2.0 bin
neigh_modify every 10 delay 0 check yes

timestep 2.0

fix constrain all shake 1.0e-4 100 0 b 1 a 1

####### Change size of simulation cell 
#fix 2 all deform 1 x scale 10 y scale 10 z scale 10
#### Choose one of the two: NVT or NPT #####
####### NVT: Run simulation at constant volume and temperature
fix integrate all nvt temp $T $T 200.0
####### NPT: Run simulation at constant pressure and temperature
#fix 1 all npt temp $T $T 300.0 iso 1.0 1.0 1000.0



# Thermodynamic output
thermo_style custom step temp etotal enthalpy
thermo 100

# Trajectory output
dump trj all atom 100 ice_$TK.lammpstrj

run 2000
write_restart restart.$TK
