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Running MD simulations with LAMMPS

Submitted by Nuwan Dewapriya on
research
molecular dynamics
LAMMPS
graphene nano-ribbon
nanoscale tension test
LAMMPS input files

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.

farhadmir

Hi

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 

Fri, 10/18/2013 - 19:03 Permalink
kishore guru

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 

 

 

  

  

Fri, 03/07/2014 - 12:02 Permalink