# LAMMPS code: LJ system with ions # temp = 1.0 # density of LJ particles = 0.85 # 13 November 2006 # # INITIALIZATION log log.LJwIons dimension 3 variable x index 10 variable y index 10 variable z index 10 #units lj units real atom_style charge read_data data.LJwIons velocity all create 1.0 35256 dist gaussian #velocity all create 300.0 35256 dist gaussian group solvent type 1 # solvent group = atom type 1 group cations type 2 # cations group = atom type 2 group anions type 3 # anions group = atom type 3 # POTENTIAL #pair_style lj/cut/coul/cut 2.5 7.0 # 2.5=LJcutoff; 7.0=Coulomb cutoff pair_style lj/cut/coul/long 2.5 7.0 pair_modify shift yes pair_coeff * * 1.0 1.0 2.5 kspace_style ewald 1.0e-4 # SIMULATION neighbor 0.3 bin neigh_modify every 25 delay 25 check yes one 3000 thermo_style custom step temp pe ke eng evdwl ecoul thermo 1000 #dump 1 all atom 1000 dump.LJwIons.* #dump_modify 1 flush yes # dump 1 all xyz 1000 xyz.LJwIons #dump 1 solvent xyz 10 xyz.solvent #dump 2 cations xyz 10 xyz.cations #dump 3 anions xyz 10 xyz.anions fix 1 all nvt 1.0 1.0 100.0 #fix 1 all nvt 300.0 300.0 100.0 run 10000