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Running MD simulations with LAMMPS

Nuwan Dewapriya's picture

In appendix A of my PhD thesis, I share a MATLAB code to get coordinates of carbon atoms in a graphene sheet. The code also generates the data file required for LAMMPS. In addition, I included a sample input and the corresponding output files from LAMMPS. I hope this will be useful for those who would like to learn MD simulations.

Visual Molecular Dynamics (VMD) package can also be used to obtain coordinates of graphene.



Do you think it is possible to obtain material properties of a piezoelectric material such as PZT in nanoscale with LAMMPS?

Thank you

Farhad Mir 

Nuwan Dewapriya's picture

Yes, it should be possible:

But the computational cost can be pretty high depending on the size of your model. I prefer to use a supercomputer to simulate tension test of a graphene sheet if it has more that 1000 atoms.

HI Mr. Dewapriya

Thanks for sharing such a usefull information on your blog. I'm also using Md simulation tool (material studio) in the mechanical properties determination of nanocomposites.I'm a research in india.I also want to use LAMMPS, but am completely unaware of its operating procedures and howto of its, being a new one in this field.

Can you please suggest some refrences so that I can understand the complete functionality of LAMMPS.I mean, the ways of giving required inputs, running the simulation and then extracting the required output from the results.

 Thanks for your help.


Kishore Guru 





Nuwan Dewapriya's picture

Hello Mr. Guru,

Some very useful information on running LAMMPS is available here:

You may also have a look at the section 2.5 of my MASc thesis:


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