Deposition Script

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1

Dear all ,

Can we fix NVT instead ,fix langevin +fix nve for group mobile ,if not why

sample surface deposition script for atoms

units lj
atom_style atomic
boundary p p f

lattice fcc 1.0
region box block 0 5 0 5 0 10
create_box 2 box
region substrate block INF INF INF INF INF 3
create_atoms 1 region substrate

group addatoms type 2
region mobile block 0 5 0 5 2 INF
group mobile region mobile

fix 1 addatoms nve
fix 2 mobile langevin 1.0 1.0 0.1 587283
fix 3 mobile nve

region slab block 0 5 0 5 8 9
fix 4 addatoms deposit 100 2 100 12345 region slab near 1.0 &
vz -1.0 -1.0
fix 5 addatoms wall/reflect zhi EDGE

thermo_style custom step atoms temp epair etotal press
thermo 100
thermo_modify temp add

dump 1 all atom 50 dump.deposit.atom

run 10000

regards,

digvijay

2

It’s generally a bad idea to use a Nose/Hoover thermostat on

a changing set of atoms. The thermostat stores global state

that is a function of the number of atoms, i.e. it assumes

the atom count is not changing. Langevin (applied to individual

atoms independently) is a better choice in that case.

Steve