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Re: [lammps-users] Deposition Script
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Re: [lammps-users] Deposition Script


From: Steve Plimpton <sjplimp@...24...>
Date: Fri, 15 Sep 2017 07:33:22 -0600

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

On Fri, Sep 15, 2017 at 3:25 AM, Digvijay Yadav <yadavdg3@...24...> wrote:
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

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