################ a polymer chanin tied on a wall ########## units lj atom_style full boundary p p p ##Atom definition #read_data data_file.dat read_restart melt_restart.equil ##Settings pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 #atom types, epsilon, sigma, ljcut bond_style fene bond_coeff 1 30.0 1.5 1.0 1.0 special_bonds fene angle_style table linear 1000 angle_coeff 1 angle.table ENTRY1 neighbor 0.8 bin neigh_modify delay 0 every 1 check yes page 100000 pair_modify special lj 0.5 0.5 0.5 #group frozen type 1 4 #-------------------------------------------- #min_modify dmax 0.005 #minimize 1.0e-8 1.0e-8 1000 100000 timestep 0.005 run_style verlet #velocity all create 1 3682 #assigns initial velocities by using a given seed at specified temp #Fix #--------------------------------------- fix 1 all nve fix 2 all langevin 1.0 1.0 10 0322 # t-start, t-stop, damp, seed thermo 1000 #output thermodynamics every specified steps thermo_style custom step temp press pxx pyy pzz pxy pxz pyz vol density etotal #Dump #------------------------------------------------ #thermo 10000 #output thermodynamics every specified steps #thermo_style custom step temp press pxx pyy pzz pxy pxz pyz vol density etotal #dump 1 all xyz 10000 dump.xyz #output atom quantities every specified steps dump 2 all custom 10000 melt.lammpstrj id type x y z #dump 3 mobile2 custom 200 solvent_velocity vx vy vz #dump 3 all custom 1000000 brushF.lammpstrj id type x y z run 1000000 #write_data data.* write_restart melt_restart.equil #--------------End of Input file ------------------