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Calculation of Elastic Modulus of Graphene in LAMMPS

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Hello everyone, I want to calculate elastic constants (C11, C22, C12, and C66) for a single layer graphene sheet by MD simulation in LAMMPS. I am using the following equation:


E = (C11*C22-C12*C21)/C22 and poisson ratio = C12/C22 from this paper:

Getting elastic constants using LAMMPS .

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Hello everyone , 

LAMMPS suggests a script to calculate C44 , C11 & C12 .The question is : How to calculate the others for a nanomaterial ? Thanks in advance ! 

Jingjie Yeo's picture

ICCM 2015: MS-049 Computational Modelling of Biological and Biochemical Systems

The 6th International Conference on Computational Methods (ICCM2015) is slated to held in Auckland, New Zealand, on the 14th of July, 2015. It is my greatest pleasure to invite interested participants to submit their abstracts for presentation at a mini-symposium which I am organizing, titled:

MS-049 Computational Modelling of Biological and Biochemical Systems


For further information, please visit the official websites:

Dibakar Datta's picture

FREE Registration : School on Molecular Dynamics for Biomolecules and Nanomaterials


Dr. Axel Kohlmeyer , one of the LAMMPS code developers, is organizing FREE School on Molecular Dynamics for Biomolecules and Nanomaterials at Temple University, Philadelphia (August 18th - 22nd, 2014)

 Detail Schedule is Available Here 

Nuwan Dewapriya's picture

Visualizing LAMMPS molecular dynamics trajectories using visual molecular dynamics (VMD)

It is very important to visualize molecular dynamics (MD) trajectories since there are many aspects of MD simulations which are difficult to identify without a proper visualization tool. Improper bounday condition in MD is one of such examples. I use Visual Molecular Dynamics (VMD) to visualize my MD simulations. Some of my movies, created using VMD, are shown below.

Nuwan Dewapriya's picture

Installing and running LAMMPS molecular dynamics package: nanoscale tensile test of a graphene nanoribbon using LAMMPS

I have recently created a webpage to share my knowledge on LAMMPS. I have shared some useful information and links to valuable web pages. I think my webpage contains enough information for someone to install and run LAMMPS. To demonstrate the simulation procedure of LAMMPS, I performed an uniaxial tensile test on a graphene nanoribbon. The required LAMMPS input files for the simulation is also available online. The web page is still a part of another web page, I'll create a separate one soon.

Dibakar Datta's picture

Postdoctoral Research Associate at University of Pennsylvania :: Modeling of nanomaterials and soft materials

 A postdoctoral position with primary focus on molecular dynamics simulations is available immediately at Shenoy Research Group  under the direction of Prof. Vivek B. Shenoy .  We are looking for a strongly motivated candidate to work on modeling of nanomaterials and soft materials. The ideal candidate will have a background in materials science/computational physics with expertise in molecular dynamics simulations with LAMMPS or other packages.  This individual will have the opportunity to be directly involved in complimentary experimental investigations, both at Penn and our collaborators in industry. 

NNIN/C Computational Cluster at U-M open to researchers

The National Nanotechnology Infrastructure Network’s computational project (NNIN/C) is a multi-university initiative, funded by the National Science Foundation (NSF) as part of NNIN, to establish a user accessible national computing resource for nanotechnology. This network is open to the academic and industrial research community and provides hardware resources and simulation tools dedicated to nanoscience

Postdoc position at UConn: Mechanical behavior of cellular filaments

A postdoctoral position is available at the Mechanical Engineering Department of the University of Connecticut in the area of coarse-grain molecular dynamics simulation of cellular membranes and filaments. Extensive experience in molecular dynamics simulation of soft materials and parallel coding is required. Experience in the use of force fields and LAMMPS is highly desirable.

Regarding LAMMPS

Is there anyone using LAMMPS for nano-mechanics? or for dislocation analysis?

I would like to discuss few things.

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