units real boundary p p p atom_style full pair_style lj/cut/coul/long 14.0 14.0 kspace_style pppm 1e-5 pair_modify shift yes mix arithmetic bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style harmonic special_bonds amber read_data temp_lmps.lmps neighbor 1.0 bin neigh_modify once no every 1 delay 0 check yes thermo_style custom step vol temp press etotal density thermo 1000 min_style quickmin minimize 1.0e-6 1.0e-6 100000 100000 min_style cg min_modify line quadratic minimize 1.0e-6 1.0e-6 10000 100000 fix 1 all npt temp 300 300 100 aniso 0.4934615 0.4934615 1000 velocity all create 300 577263458 dist gaussian run 0 velocity all scale 300 run 1000 unfix 1 write_data 1.lmps