variable T equal 362.8 variable V equal vol variable tint equal 95 variable snap equal 28500000 variable tstep equal 1 units real dimension 3 boundary p p f atom_style full # spc/e potenrial parameters-------------------------------------------- pair_style lj/cut/coul/long 9 9 kspace_style pppm 1.0e-4 kspace_modify slab 3.0 bond_style harmonic angle_style harmonic read_data ./${tint}.${snap} #change_box all z scale 1.5 units box pair_coeff 1 1 0.1553537 3.166 pair_coeff * 2 0.0000 0.0000 bond_coeff 1 1000.00 1.000 angle_coeff 1 100.0 109.47 group ox type 1 group hy type 2 # neighbor----------------------------------------------------------------- neighbor 2.0 bin neigh_modify delay 0 every 1 check yes # shake algorithm---------------------------------------------------------- fix 1 all shake 1e-6 200 0 b 1 a 1 # set timestep----------------------------------------------------------- timestep ${tstep} # define walls------------------------------------------------------------- #--Kumar et al., PRE, 72, 051503 (2005) #fix fixzlo all wall/lj93 zlo EDGE 0.436789 3.4977 8 #fix fixzhi all wall/lj93 zhi EDGE 0.436789 3.4977 8 #--Mittal and Hummer, Faraday Discussions, 146, 341 (2010) fix fixzlo all wall/lj93 zlo EDGE 1.15 3.46 8 fix fixzhi all wall/lj93 zhi EDGE 1.15 3.46 8 # output------------------------------------------------------------------- thermo 10 thermo_style custom step temp press ke pe etotal thermo_modify norm no flush yes # initialize---------------------------------------------------------------------- reset_timestep 0 # minimize----------------------------------------------------------------------- #minimize 1.0e-4 1.0e-6 1000 10000 #----start run dump mydump all atom 1000 ${tint}.lammpstrj fix fixnvt all nvt temp $T $T 50 run 1000000