# Created by charmm2lammps v1.8.1 on Fri Sep 5 11:47:10 IRDT 2014 echo both units real neigh_modify delay 0 every 1 check yes atom_style full bond_style harmonic angle_style charmm pair_style lj/charmm/coul/long 8 10 pair_modify mix arithmetic kspace_style pppm 1e-4 read_data water+ion.data group 11764 id 11764 # negative charge group 11765 id 11765 # positive charge thermo 1 minimize 0.1 0.1 10 100 special_bonds charmm fix 0 all nve fix 1 all shake 1e-6 500 0 m 1.0 a 1 fix 2 all langevin 1 1 100 456 velocity all create 300.0 12345678 dist uniform variable charge equal charge(all) variable density equal mass(all)*10/(vol*6.28) thermo 25 thermo_style custom step temp press ecoul v_charge v_density vol timestep 1 velocity 11764 set 0 0 0 units box fix freeze1 11764 setforce 0 0 0 velocity 11765 set 0 0 0 units box fix freeze2 11765 setforce 0 0 0 fix 4 11764 spring tether 50 0 0 -10 0.0 fix 5 11765 spring tether 50 0 0 10 0.0 #................................................................ run 2000 unfix 2 unfix 0 fix 20 all npt temp 300 300 100 iso 1 1 1000 unfix freeze1 unfix freeze2 variable ecoul equal ecoul #................................................................ run 1000 reset_timestep 0 fix 3 all ave/time 25 40 1000 v_ecoul file E1.txt dump 1 all custom 25 dump.txt id x y z vx vy vz ix iy iz run 1000