How to Learn MD Simulation and LAMMPS

How to Learn MD simulation

1.      Go to Wei Cai’s courses:

ME346A  Statistical Mechanics [Notes]
ME346B  Molecular Simulations [

2.      Install Materials Studio (Use Amorphous Cell and Discover modules).

3.      Simulating polyethylene using Materials Studio (model) and LAMMPS (simulating). Built models of different size to see size effect.

4.      Generating a structure containing crystal (silica/clay) and polymer (polyethylene/nylon).

5.      Just the beginning.

6.      See the effects of surfaces treatments.

7.      Change the amorphous polymer to semi-crystalline (see Gregory C. Rutledge from MIT, or Saeid).



How to learn LAMMPS

1.      How to read the geometry.

2.      Try some examples.

3.      Introduce force field.

4.      Minimize the structure.

5.      Apply deformation.

6.      Save the results to a file.

7.      Use VMD or Ovito to visualize the results.

How to Learn MD Simulation and LAMMPS