##################################################
# Box of water
##################################################
#
# define the system being simulated:

# ----- init section -----

include system.in.init


# ----- atom definition section -----

read_data system.data


# ----- settings section -----

include system.in.settings

# Load the atom coordinates:

include "system.in.coords"

# ----- run section -----


# -- minimization protocol --
# In general, it's always a good idea to minimize the system beforehand.
# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
unfix         fSHAKE
minimize 1.0e-5 1.0e-7 100000 400000
# Now read "system.in.settings" in order to redefine fSHAKE again:
include       system.in.settings

# -- simulation protocol --


timestep        2.0

dump            1 all custom 100 traj_npt.lammpstrj id mol type x y z ix iy iz
fix             fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0

thermo_style    custom step temp pe etotal press vol epair ebond eangle edihed
thermo          100

run             20000

write_restart   system_after_npt.rst