#LAMMPS INPUT FILE units real atom_style full boundary p p p neighbor 2.0 bin package omp 1 read_data data_auto.dat mass 1 28.09 mass 2 39.88 mass 3 16 mass 4 16 mass 5 1.008 mass 6 1e-16 mass 7 16 mass 8 1.008 bond_style morse/omp angle_style harmonic kspace_style pppm/tip4p 1e-6 pair_style tip4p/long 4 5 1 1 0.1546 8.5 special_bonds lj/coul 0 1 0 pair_coeff * * bond_coeff 1 0 3.1749 0.9429 #Ow - Hw bond bond_coeff 2 0 3.1749 0.9429 #Oh - H bond angle_coeff 1 0 132 #Hw-Ow_Hw angle_coeff 2 0 109.467 #Oh-Si-Oh, Oh-Si-O, O-Si-O angle_coeff 3 0 132 #Si-O-Si angle_coeff 4 0 141.5 #Si-Oh-H dump 10 all custom 2000 movie.lammpstrj element x y z dump_modify 10 element Si Ca O Ow Hw Oq Oh H thermo 1 thermo_style custom ecoul elong run 0 print "pe=$(pe) ecoul=$(ecoul) elong=$(elong)"