[lammps-users] force-field potential.

Hi Dear Manager,

I'm a Lammps user at AmesLab (Iowa), my name is Jun Zhong. Now I have a question on Lammps --

I'm trying to run Lammps for an organic molecular (Ch3COOH) reaction with Fe(110) surface. The inter-atomic potentials among molecular atoms, and between this molecule and Fe surface are based upon force-field type potentials.

So in Lammps, Fe-Fe potential could be the EAM type, but for above force-field type potentials, how can I handle them, can I write out a read_in file with data format like EAM format, or just set up some commands in the Lammps read_in scripts ??

I'm looking forward to hearing from you.

Best regards,

Jun

Hi Dear Manager,

dear jun,

I'm a Lammps user at AmesLab (Iowa), my name is Jun Zhong. Now I have
a question on Lammps --

I'm trying to run Lammps for an organic molecular (Ch3COOH) reaction
with Fe(110) surface. The inter-atomic potentials among molecular
atoms, and between this molecule and Fe surface are based upon
force-field type potentials.

i doubt that this will be very meaningful.

to model a _reaction_ you have to have something
"better" than a regular force-field.

these kind of studies are usually performed with
"ab initio" style methods, e.g. with codes like
(in no specific order) CPMD, Abinit, VASP, Quantum
Espresso, DaCapo, and so on...

for larger systems there are also hybrid QM/MM schemes
to embed a (small) QM system into a classical environment.

So in Lammps, Fe-Fe potential could be the EAM type, but for above
force-field type potentials, how can I handle them, can I write out a
read_in file with data format like EAM format, or just set up some
commands in the Lammps read_in scripts ??

it is not a matter how to read in the parameters
it is more a matter of having chemical reactions.

cheers,
   axel.

While agreeing with Axel's comments, the pair_style hybrid
command will let you mix and match more than one kind
of pair potential in a single simulation.

Steve