units real atom_style full boundary p p p #boundary s s s special_bonds 0.0 0.0 0.0 pair_style lj/cut/coul/long 10.0 7. #pair_style lj/cut/coul/cut 10.0 10. bond_style harmonic angle_style harmonic dihedral_style charmm improper_style harmonic kspace_style pppm 10-4 #kspace_style none read_data data.urea neighbor 2.0 bin neigh_modify every 2 delay 4 check yes timestep 2.0 thermo_style multi thermo 50 fix 2 all shake 0.0001 20 0 b 1 3 2 fix 1 all nvt 275.0 275.0 100.0 #min_style cg #minimize 1.0e-4 100 1000 dump 1 all custom 50 ureatest1.lammpstrj tag type xs ys zs ix iy iz run 1000