# water flow simulation units real dimension 3 boundary p p f processors 2 2 2 atom_style full bond_style harmonic angle_style harmonic pair_style lj/cut/coul/long 12 neighbor 2.0 multi neigh_modify delay 5 exclude type 3 3 page 200000 one 20000 read_data data.pore # LJ potentials pair_coeff 1 1 0.00000 0.0000000 pair_coeff 2 2 3.16557 0.1553313 pair_coeff 3 3 0.00000 0.0000000 pair_coeff 1 3 0.00000 0.0000000 pair_coeff 1 2 0.00000 0.0000000 pair_coeff 2 3 3.32859 0.1012291 kspace_style pppm 1.0E-5 kspace_modify slab 3 # define groups #region 1 block INF INF INF INF 0 105 #group low region 1 #group high subtract all low group membrane type 3 group water type 1 2 #variable v_move equal vlinear(175,0.001) #fix wallhi all wall/li93 zhi v_move 175 0.065971 3.50 12 #fix walllo all wall/li93 zlo 0 0.065971 3.50 12 #shake and freeze #set group membrane vx 0.0 vy 0.0 vz 0.0 fix freeze membrane setforce 0.0 0.0 0.0 #fix 3 water shake 0.0001 10 100 b 1 a 1 # initial velocities #velocity water create 298.15 482748 dist gaussian # Couette flow #velocity lower set 0.0 0.0 0.0 #velocity upper set 3.0 0.0 0.0 #fix 3 boundary setforce 0.0 0.0 0.0 #fix 4 all enforce2d # Poiseuille flow #velocity boundary set 0.0 0.0 0.0 #fix 3 lower setforce 0.0 0.0 0.0 #fix 4 upper setforce 0.0 NULL 0.0 #fix 5 upper aveforce 0.0 -1.0 0.0 #fix 6 flow addforce 0.5 0.0 0.0 #fix 7 all enforce2d #minimize thermo_style multi thermo 1 min_style sd minimize 1.0e-4 1.0e-6 10000 100000 timestep 1 # Run #fix 4 all nvt temp 298.15 298.15 100 #timestep 1 #thermo_style multi #thermo 10000 #dump 5 all xtc 1000 traj #run 200000 write_restart out