# ------------------------------- Initialization Section --------------------

include         system.in.init

# ------------------------------- Atom Definition Section -------------------

read_data       system.data

# ------------------------------- Settings Section --------------------------

include         system.in.settings

# ------------------------------- Run Section -------------------------------


# -- minimization protocol --

# Note: The minimization step is not necessary in this example.  However
#       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 200 traj_npt.lammpstrj id mol type x y z ix iy iz
fix             fxnpt all npt temp 400.0 400.0 100.0 iso 1.0 1.0 1000.0 drag 1.0

thermo          100
#thermo_modify  flush yes

run             20000

write_restart   system_after_npt.rst