water_box.txt

#LAMMPS Input file generated by Avogadro
# water_box.lmp

# Intialization
units          real
dimension      3d
boundary       p p p
atom_style     full

# Atom Definition
replicate      1 1 1

#The SPC/E water potential
pair_style      lj/cut/coul/long 9.8 9.8
kspace_style    pppm/tip4p 1.0e-4.  #added tip4p
pair_coeff      1 1 0.15535 3.5533
pair_coeff      * 2 0.00000 0.0000
bond_style      harmonic
angle_style     harmonic
dihedral_style  none
improper_style  none
bond_coeff      1 100.00   1.000
angle_coeff     1 100.00 109.47
special_bonds   lj/coul 0.0 0.0 0.5
fix             RigidOHBonds all shake 0.0001 20 0 b 1 a 1

# Settings
velocity       all create 298.15 4928459 rot yes mom yes dist gaussian
fix            ensemble all nvt temp 298.15 298.15 100 tchain 1

timestep       2.0

# Output
thermo_style   one
thermo         50

# Run the simulation
run            50