# PART A - ENERGY MINIMIZATION # 1) Initialization # 2) System definition # 3) Simulation settings # 4) Visualization # 5) Run # 1) Initialization units real dimension 3 atom_style full pair_style lj/class2/coul/long 10.0 pair_style lj/class2/coul/long 10.0 8.0 kspace_style pppm 1.0e-4 boundary p p p # 2) System definition region awdom block 0 30 0 30 0 100 #domain block region awmix block 0 30 0 30 0 30 #ammonia water region region aweva block 0 30 0 30 95 100 #evaporation region create_box 3 awmix bond/types 5 angle/types 5 extra/bond/per/atom 5 extra/angle/per/atom 5 read_data mixture.lmpdat add merge group vapor region aweva # 3) Simulation settings pair_coeff 3 3 0.15535 3.5533 pair_coeff 2 2 0.21 3.36 pair_coeff 1 1 0.00 0.00 neigh_modify delay 10 every 1 fix 1 all npt temp 413.15 413.15 10.0 iso 4.0 4.0 10.0 fix 2 vapor evaporate 1000 10 aweva 49892 molecule yes # 4) Visualization thermo 100 variable kinetic_energy equal ke variable potential_energy equal pe variable pressure equal press fix myat1 all ave/time 10 1 10 v_kinetic_energy v_potential_energy v_pressure file energy.dat dump mydmp all atom 1000 dump.lammpstrj # 5) Run timestep 0.001 run 100000