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molecular dynamics

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.

rrahman's picture

Papers on MD simulation and multiscale modeling of polymer based nanocomposites

Dear Colleagues,

 I am glad to share my papers on MD simulation and multiscale moldeling of polymer based nanocomposites. 
MD simulation of graphene-epoxy nanocomposites:

Nuwan Dewapriya's picture

Running MD simulations with LAMMPS

In appendix A of 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 the Appendix, 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.

PhD position available at the University of Groningen, The Netherlands

A four-year computational Ph.D. position on "MD modelling of unfolded proteins in aging nuclear pores" is available at the University of Groningen, The Netherlands.

keten's picture

Postdoctoral Position Available at Northwestern University

A postdoctoral associate position is available immediately at the Computational Nanodynamics Group at Northwestern University. This research project focuses broadly on the atomistic and meso-scale modeling of biomolecular materials and their interfaces with engineered polymers. Nanostructural predictions, self-assembly studies, and simulations of mechanofunctional behavior constitute the scope of the project.

2 PhD Positions in Computational Materials Science

The Atomistic Materials Modeling group of Prof. Erik Bitzek is
inviting applications for doctoral students in the area of Computational
Materials Science to join the Institute for General Materials Properties within
the Department of Materials Science of the Friedrich-Alexander-Universität
Erlangen-Nürnberg in Erlangen, Germany.

Research topics

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. 

rlueptow's picture

Post-Doc in Molecular Dynamics

A post-doctoral researcher is sought for
molecular dynamics simulations of water and contaminant flow through polymeric
membranes.  The position will involve theory, molecular dynamics
simulations, and writing papers and proposals.  The ideal candidate will
have a PhD in physics, chemical engineering, or mechanical engineering with
experience in molecular dynamics simulations.  Strong writing skills are
mandatory.  The appointment is for one year, starting as soon as
possible.  The research will be performed at Northwestern University,

10 PhD Scholarships / Postdoctoral Positions in Computational Materials Science

The Cluster of Excellence ‘Engineering of Advanced Materials’ of the Friedrich-Alexander Universität Erlangen-Nürnberg is inviting applications for doctoral students and postdocs in the area of Computational Materials Science to join the institute for general materials properties, the computer chemistry center and/or the chair of theoretical chemistry.

Physical Foundations of Continuum Mechanics

After many publications and lecture notes, Prof. Ian Murdoch has finally organized much of that material in the form of a book.

I am very hopeful that like Prof. Murdoch's lectures, this monograph will also help the readers to develop a better understanding of the physical aspects of mechanics. It will be a valuable addition to the researchers' personal collection. 



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