diff --git a/examples/micelle/in.micelle b/examples/micelle/in.micelle index 128e4539e..841e55ab2 100644 --- a/examples/micelle/in.micelle +++ b/examples/micelle/in.micelle @@ -1,60 +1,65 @@ # 2d micelle simulation dimension 2 neighbor 0.3 bin neigh_modify delay 5 atom_style bond # Soft potential push-off read_data data.micelle special_bonds fene pair_style soft 1.12246 -pair_coeff * * 1.0 20.0 1.12246 +pair_coeff * * 0.0 1.12246 bond_style harmonic bond_coeff 1 50.0 0.75 velocity all create 0.45 2349852 +variable prefactor equal 1.0+elapsed*(20.0-1.0)/1000 + fix 1 all nve fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all enforce2d +fix 3 all adapt 1 pair soft a * * prefactor +fix 4 all enforce2d thermo 50 run 1000 +unfix 3 + # Main run pair_style lj/cut 2.5 # solvent/head - full-size and long-range pair_coeff 1 1 1.0 1.0 2.5 pair_coeff 2 2 1.0 1.0 2.5 pair_coeff 1 2 1.0 1.0 2.5 # tail/tail - size-averaged and long-range pair_coeff 3 3 1.0 0.75 2.5 pair_coeff 4 4 1.0 0.50 2.5 pair_coeff 3 4 1.0 0.67 2.5 # solvent/tail - full-size and repulsive pair_coeff 1 3 1.0 1.0 1.12246 pair_coeff 1 4 1.0 1.0 1.12246 # head/tail - size-averaged and repulsive pair_coeff 2 3 1.0 0.88 1.12246 pair_coeff 2 4 1.0 0.75 1.12246 thermo 1000 dump 1 all atom 500 dump.micelle reset_timestep 0 run 60000