# Iron-water interaction dimension 3 boundary p p f units real atom_style charge read_data Geometry.dat # create groups group O type 2 group H type 1 group Fe type 3 group all union H O Fe #ReaXFF pair_style reax/c lmp_control pair_coeff * * ffield.reax.Fe_O_C_H H O Fe neighbor 2 bin neigh_modify every 1 delay 0 check yes velocity all create 300.0 4928459 rot yes mom yes fix 1 all nvt temp 300.0 300.0 1.0 fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c fix 4 all reax/c/species 1 1 1000 species.out element H O Fe position 1000 HONi.pos fix 5 all reax/c/bonds 1000 bonds.reaxc fix zwalls all wall/reflect zhi EDGE minimize 1.0e-6 1.0e-8 1000 1000 thermo 200 thermo_style custom step temp pe ke etotal #dumps dump waterdump all atom 1000 298K.1Bar.dump compute charge all property/atom q dump 102 all custom 2000 dump.charge id type x y z c_charge #run variables timestep 0.10 #femtoseconds run 1500000