units real boundary p p p atom_style full bond_style harmonic angle_style harmonic special_bonds charmm read_data data.1cluster_rutile_4nm_110_20watmol_relaxed pair_style hybrid lj/gromacs/coul/gromacs 10.0 14.0 buck/coul/cut 14.0 pair_coeff 1 1 buck/coul/cut 717672.40996 0.154 120.99977 pair_coeff 1 2 buck/coul/cut 391062.79939 0.194 290.39942 pair_coeff 2 2 buck/coul/cut 271725.81763 0.234 696.9587 pair_coeff 1 3 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 1 4 lj/gromacs/coul/gromacs 0.22584 2.272674 pair_coeff 1 5 lj/gromacs/coul/gromacs 0.22584 2.272674 pair_coeff 1 6 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 2 3 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 2 4 lj/gromacs/coul/gromacs 0.17868 3.055337 pair_coeff 2 5 lj/gromacs/coul/gromacs 0.17868 3.055337 pair_coeff 2 6 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 3 3 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 3 4 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 3 5 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 3 6 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 4 4 lj/gromacs/coul/gromacs 0.1521 3.1507 pair_coeff 4 5 lj/gromacs/coul/gromacs 0.1521 3.1507 pair_coeff 4 6 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 5 5 lj/gromacs/coul/gromacs 0.1521 3.1507 pair_coeff 5 6 lj/gromacs/coul/gromacs 0.0 0.0 pair_coeff 6 6 lj/gromacs/coul/gromacs 0.0 0.0 #define groups group tiox type 1 2 group fluid molecule > 1 molecule water tip3p-template #velocity fluid create 300 12348765 rot yes mom yes #velocity wall1 set 0.0 0.0 0.0 units box #velocity wall2 set 0.0 0.0 0.0 units box neighbor 6.0 bin neigh_modify delay 2 one 5000 timestep 0.5 fix 1 all shake 0.0001 20 0 b 1 3 a 2 fix 2 all nvt temp 300.0 300.0 100 drag 2.0 fix 6 tiox momentum 1 linear 1 1 1 angular compute_modify thermo_temp dynamic yes compute C_1 fluid temp thermo 100 run 1000 dump 5 all custom 1000 gcmc_particle_-10.9389.lammpstrj id type x y z ix iy iz variable numberH2O equal count(fluid)/3 fix water_count all ave/time 1 1000 1000 v_numberH2O file gcmc_particle_-10.9389_numberH2O.dat variable j loop 1000 label loop1 unfix 1 fix 3 fluid gcmc 10 1200 1200 0 73050692 300.0 -10.9389 0.01 mol water thermo 100 thermo_style custom step c_C_1 etotal epair v_numberH2O f_3[1] f_3[2] f_3[3] f_3[4] f_3[5] f_3[6] run 10000 unfix 3 fix 1 all shake 0.0001 20 0 b 1 3 a 2 thermo_style custom step c_C_1 etotal epair run 1000 write_restart gcmc_particle_-10.9389.restart next j jump in.fix_gcmc_particle_-10.9389 loop1