# Phenol-Water-Phenol package gpu 1 neigh yes newton off suffix gpu # Initialization units real boundary p p p atom_style full variable cutC equal 19 variable cutLJ equal 19 variable T equal 300 bond_style harmonic angle_style harmonic dihedral_style opls improper_style cvff special_bonds lj/coul 0.0 0.0 0.5 pair_style lj/cut/coul/long ${cutLJ} ${cutC} pair_modify mix geometric # Atoms Definition read_data data.Water_Phenol #Ewald summation with precision 1e-4 kspace_style pppm 1e-4 neigh_modify delay 0 every 1 check yes # ============================================================== thermo 100 thermo_style custom step & temp press & pe ke etotal & vol density lx ly lz xlo xhi ylo yhi zlo zhi & pxx pyy pzz # ============================================================== group water type 10:12 group phenol type 1:9 fix setforce_water water setforce 0.0 0.0 0.0 minimize 1e-4 1e-6 1000 1000 unfix setforce_water velocity all create $T 123456 rot yes mom yes fix 1 water rigid/nvt/small molecule temp $T $T 100 delete_bonds water multi fix 2 phenol nvt temp $T $T 100 dump 1 all custom 2000 Equilibration_NVT.lammpstrj id mol type x y z ix iy iz vx vy vz dump_modify 1 sort id reset_timestep 0 timestep 1 run 500000