# ------------------------------- Init Section -------------------------- # -- Default styles (for solo "SPCE" water) -- units real atom_style full pair_style lj/charmm/coul/long 9.0 10.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 pair_modify mix arithmetic # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- bond_coeff 1 1000.0 1.0 angle_coeff 1 1000.0 109.47 pair_coeff 1 1 0.1553 3.166 pair_coeff 2 2 0.0 2.058 group spce type 1 2 #fix fShakeSPCE spce shake 0.0001 10 100 b 1 a 1 # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- #unfix fShakeSPCE minimize 1.0e-5 1.0e-7 100000 400000 # -- simulation protocol -- timestep 0.5 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 run 10000 write_data system_after_nvt.data