[lammps-users] Three questions!

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1

Dear Lammps_users

    Question 1: Is lammps available for metal-oxide? (e.g. ZnO.)

      Question 2: How to build a cuboid box of ZnO(or other wurtzite structure).
                  Would you please give me a script example?

      Question 3: Is it possible to simluate a hybrid system with hybrid potentials?
                  If the system includes metals and bio-molecules, Can I assign EAM to the metals
                  and charmm/lj to the bio-molecules.
                  If it does work, how to assign the potentials to the species?

   Thanks for your reading these maybe stupid questions.
   I would apprecate for your any suggestions.
         

Best Regards

Zhenyu Yang
  State Key Laboratory of Nonlinear Mechanics (LNM)
  Institute of Mechanics, Chinese Academy of Sciences
  No.15 Beisihuanxi Road
  Beijing 100080, P. R. China
  FAX: 010-62579511
[email protected]...
2006-07-03

2

Yang,

Question 1: Is lammps available for metal-oxide?
(e.g. ZnO.)

Yes, you can use LAMMPS to model metal-oxides. You
just need to figure out what force field to use.

Question 2: How to build a cuboid box of
ZnO(or other wurtzite structure). Would you please >

give me a script example?

LAMMPS doesn't build the structures for you.

http://www.cs.sandia.gov/~sjplimp/lammps/non_features.html

You'll need to use some other software or write your
own to do this. I'd recommend using Pizza.py.

http://www.cs.sandia.gov/~sjplimp/pizza.html

I'll attach some example scripts I've written for
building SiO2 structures.

Question 3: Is it possible to simluate a
hybrid system with hybrid potentials?

Yes.

If the system includes metals and
bio-molecules, Can I assign EAM to the metals
and charmm/lj to the bio-molecules.

Yes.

If it does work, how to assign the
potentials to the species?

See the discussions on hybrid pair interactions here:

http://www.cs.sandia.gov/~sjplimp/lammps/doc/pair_style.html

http://www.cs.sandia.gov/~sjplimp/lammps/doc/pair_coeff.html

Paul

sio2pore.py (69.8 KB)

si.py (3.78 KB)