Question on LAMMPS

Good day,

My name is Justice and I am a Masters student of Mechanical Engineering. This is my first time coming into contact with Molecular Dynamic Simulation. I want to be able to perform Molecular Dynamics Simulation to study the double layer phenomenon in electric double layer capacitors (EDLC). I have just a brief idea of MD Simulations from what I have read and some videos I have watched.

I have no idea of how to use the Simulation package for this purpose and I would like to know how to use it i.e. write the input codes to describe the problem I want to work on. I would really appreciate any tutorials on how to do this.

Thank you. Regards.


before even trying to write an input and run a simulation, you should research the published literature about studies on systems similar to what you want to look at. what kind and size of simulations people have done and what kind of software, tools and settings they have used. This way you get some idea what kind of simulations with what kind of settings you need to set up and run.

Only then should you start learning how to use the selected software (which may be LAMMPS or something else), and then you should NOT start with your research project, but learn the basics of MD simulations by working through executing, analyzing and understanding simulations of (much) simpler systems. You are not likely to find a tutorial that explains in detail all the steps you need to do to simulate exactly what you need for your project. MD software packages are quite flexible and have many settings and features to be overwhelming for a beginner. It is best to slowly grow into it. Trying to use shortcuts in this process tends to cost you much more time later when you have to redo (long) simulations because of mistakes that you were not aware of initially. MD can be quite subtle and whether something is correct or not cannot always be easily detected. What may be good and meaningful in one setting can turn out to be a big mistake in another.


dear Justice, I can suggest you some ways.

  1. Read the manual.

  2. There is a youtube tutorial given. I am sharing the link:: ‘’.

  3. There are example scripts given in the software parent directory. In the example directory, there are scripts and their dependencies. These scripts are for simple systems like LJ fluids and also for more complex systems. You will find many there.

  4. You may also run these scripts but before that, you need to install the LAMMPS latest version.

  5. To install the package, use CMAKE. Read the README file in the cmake directory. There you will get to know what dependencies you need to have on your system preinstalled. And commands you need to install this package.