# Created by charmm2lammps v1.8.1 on lun 27 mag 2013, 11.12.29, CEST units real neighbor 2.0 bin neigh_modify delay 2 every 1 boundary p p p atom_style full bond_style harmonic angle_style charmm dihedral_style charmm pair_style lj/charmm/coul/long 10.0 12.0 12.0 pair_modify mix arithmetic kspace_style ewald 1e-4 special_bonds charmm read_data pentacene_final_due.data region ins block -10.0 10.0 -10.0 10.0 8.0 14.0 units box side in molecule penta pentacene_template fix 1 all deposit 50 2 1000 34254 region ins id max near 10.0 attempt 10 vx -0.01 0.01 vy -0.01 0.01 vz -0.3 -0.3 mol penta units box shake 4 fix 3 all nvt temp 300.0 300.0 100.0 fix 4 all shake 1e-5 5000 0 b 2 mol penta velocity all create 300.0 12345678 dist gaussian thermo 10 thermo_style custom step temp press etotal timestep 1.0 restart 10 pentacene_final.restart1 pentacene_final.restart2 dump 1 all xyz 100 pentacene_final_deposit.dump.xyz run 50000