Dear all,
I am attempting to break a harmonic between one time-integrated and one non-time integrated particle. I would like to know whether this is a reasonable solution to this problem as I only need my harmonic bond which is broken after specified distance.
Thanks in advance for any input! Anna
units lj
atom_style full
dimension 3
neighbor 0.5 bin
neigh_modify every 1 delay 3 check yes
neigh_modify exclude type 1 2
neigh_modify exclude type 1 1
neigh_modify exclude type 2 2
atom_modify sort 0 0
boundary p p p
read_data harmonic.dat
group sample type 1
velocity all create 1.0 482748 dist uniform
thermo 50
thermo_style one
timestep 0.01
fix 1 sample langevin 1.0 1.0 10.0 12345
fix 2 sample nve
fix 5 all bond/break 10 1 2
pair_style none
bond_style harmonic
bond_coeff 1 10 1
special_bonds fene
delete_bonds all bond 0 remove
delete_bonds all bond fene remove
delete_bonds all stats
dump 1 all custom 1000 data_harmonic.dump id x y z ix iy iz
dump_modify 1 format ād .5f .5f .5f %d %d %dā
f
run 3000000