Resonance script

Dear all,

I’m trying to sep up a script to study the resonance phenomena in nanowires and nanotubes. As a first approximation I’m using the fix move along with the wiggle option.

The problem is that I’m not quite sure about how to apply this fix. I paste you my script here in case somebody could give me some guidance. The script is for a first attempt, meaning that neither the geometry or the values for the fix move have any physical sense.



echo both
dimension 3
boundary s p s

atom_style atomic
neighbor 2.0 bin
neigh_modify delay 1
units metal

definició de l’estructura cristal·lina i l’orientació

lattice fcc 3.61500000000000021316 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1


region cilindre cylinder y 0 0 10 0 25 units lattice

create_box 1 cilindre
create_atoms 1 region cilindre

mass 1 1.0

EAM potentials

pair_style eam/alloy
pair_coeff * * Cu_mishin1.eam.alloy Cu

define groups

region 1 block INF INF INF 1.25 INF INF
group lower region 1
group mobile subtract all lower

initial velocities

compute new mobile temp
velocity mobile create 77 482748 temp new
fix 1 mobile nvt temp 77 77 0.05
fix 2 lower setforce 0.0 0.0 0.0

run with indenter

timestep 0.003

thermo 1000
thermo_modify temp new

run 3000

reset_timestep 0

fix 3 mobile move wiggle 10.0 0.0 0.0 4.0 units box

restart 250000 restart
dump 1 all cfg 1000 dump_*.cfg id type xs ys zs

run 500000

The best way to use fix move is to setup
a small system, apply the fix, dump out
atom coords and visualize it to see if the
atoms are moving as you expect.