# PREREQUISITES:
#
#      You must use moltemplate.sh to create 3 files:
#        system.data  system.in.init  system.in.settings

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

include         "system.in.init"

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

read_data       "system.data"

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

include         "system.in.settings"

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

# -- simulation protocol --

thermo          1
#compute   hb all pair hbond/dreiding/lj
#variable    C_hbond equal c_hb[1] #number hbonds
#variable    E_hbond equal c_hb[2] #hbond energy
# v_E_hbond v_C_hbond
thermo_style    custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol
thermo_modify   line multi format float %14.6f

timestep        1.0
fix             fxnve all nve

run 0