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molecular dynamics

Postdoctoral Associate Position Available at Northwestern University

A postdoctoral associate position is available at the Computational Nanodynamics Group at Northwestern University. This research project focuses broadly on atomistic and multi-scale modeling and simulation of the mechanics and dynamics of organic, biological and bioinspired nanomaterials. The post-doctoral researcher will have the opportunity to investigate diverse issues related to mechanics and transport phenomena in emerging nanostructured materials.

Implementation of p-p Interactions in Molecular Dynamics Simulation

Dear All,

I want to simulate polymer system that have pi-pi interaction between

chains and reinforcements. I know there is no implemention of pi-pi

interaction in lammps.

So, Is there another method to consider pi-pi interaction in lammps? or

I can't simulate these system by lammps.



Research staff position in molecular dynamics modelling of lubricant films at Nanyang Technological University, Singapore

We are looking for a highly motivated candidate for the position of
Research Associate in atomistic/molecular dynamics modelling of
lubricant films.

The research project is computational based and will focus on the atomistic modelling of

  • Lubricant and diamond-like carbon used in hard disk drives

The successful candidate will be awarded with a competitive renumeration package based on his/her work experience.

Research Scientist at TU Bergakademie Freiberg

A research scientist position is available at TU Bergakademie Freiberg in the area of computational modeling of dislocation properties using either molecular dynamics, discrete dislocations or crystal plasticity. The research of the group focuses on dislocation properties at both the nanoscale and the microscale. The successful candidate should have a strong background in numerical modeling with demonstrated capability of innovative and independent research.

Designing copper–zirconium based nanowires for improving yield strength and plasticity via configuring surface atoms

Following our previous work on Cu-Zr nanowire system, in this paper we have shown improvement in various thermo-mechanical properties of nanowire via manipulating the surface atoms. The paper titled "Designing copper–zirconium based nanowires for improving yield strength and plasticity via configuring surface atoms" by Vijay Kumar Sutrakarand D Roy Mahapatra has been published in Journal of Nanoparticle Research. The paper can be downloaded from

tadmor's picture

KIM seeking postdoc for NSF CI TraCS fellowship

Dear Colleague:

The Knowledgebase of Interatomic Models (KIM) project ( is seeking a postdoctoral candidate to sponsor for an NSF Fellowship for Transformative Computational Science using Cyber Infrastructure (CI TraCS). The successful candidate will work closely with the KIM PIs to develop a comprehensive and detailed CI TraCS proposal based on the needs and goals of the KIM project.

Applications are due by Monday, November 14, 2011.

Rouzbeh1's picture

PhD and Post-doctoral Associate Positions Available at Rice University

Ph.D and postdoctoral associate positions are available at Rice University in the broad area of atomistic, molecular and multiscale modeling of cement-based materials. The projects include carrying out bottom-up atomistic and microtexture predictive simulations. Computational techniques will be integrated to approaches from statistical mechanics and physical chemistry to provide quantitative predictions of properties of cementitious materials across different time- and length-scales. The research will be carried out at Rice University’s Laboratory for Multiscale
Materials Modeling.

New International Master Program in Computational Materials Science


I am writing to inform you about a new master in Computational Materials Science offered at TU Bergakademie Freiberg, Germany. It is an international master program, and all the lectures will be given in English.

To enhance multidisciplinary research, the program is open to students from different background, mechanical engineering, solid state physics and materials science.


Xiao Hu Liu's picture

Open Position: 2011 Summer Internship at IBM TJ Watson Research Center, Yorktown Heights, NY


We are looking for an intern to join us this summer at IBM TJ Watson Research Center. You can find the job description at the link below. Please send your resume to apply for it there. More specifically, a background in molecular dynamics is required, and an experience of running open source MD code on supercomputer is preferred. The job will be filled quickly, and you are advised to apply as soon as possible.

Seeking postdoctoral researcher - Molecular Dynamics of CNT-nanocomposites

The Irish Research Council ( has a funding scheme for postdoctoral researchers. I am seeking someone to submit an application to IRCSET to obtain funding to work within my group, in Modelling of CNT-based nanocomposites. The chances of success are high for candidates with a good research record. The deadline for applications is December 8th.

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.

Postdoctoral Research Position: Simulations of Amorphous and Nanocrystalline Materials

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Seeking a postdoctoral candidate with experience in atomistic/molecular simulation for a two-year position. 

Areas of investigation will include:


energy deviation in MDS

Any idea why energy deviation between successive steps become a large value during molecular dynamics simulation, when the number of steps is increased?

Mario Cyril Pinto's picture

Im looking for a PhD Position in the area of molecular simulations

   My name is Mario Pinto. I have a bachelors degree in Mechanical Engineering (2006) and a masters degree in Computational Science (2008). Since August 2008, I have been working at Computational Research Labs, Pune, India in the Computational Materials Group. My work mostly involves the use of MD, and I use LAMMPS for all simulations.

Markus J. Buehler's picture

Postdoc position at MIT: Thermal and mechanical properties of nanocomposites

A postdoctoral associate position at MIT is available immediately,
focused on the analysis and development of multifunctional thermal
management structures, by using theoretical and atomistic multiscale
modeling and simulation. This project specifically involves calculations
of thermal and mechanical properties of graphene based metal- and
polymer nanocomposites, with a focus on various aspects such as
interfacial transport properties, tunability, mutability and phonon
engineering. Additional aspects of the project relate to the general

Steffen Brinckmann's picture

Phd or Postdoc position on multiscale mechanics in Bochum/Germany

The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) is a new research centre at the 
Ruhr­University Bochum, Germany. At ICAMS an interdisciplinary team of scientists from engineering, 
materials science, chemistry, physics and mathematics is working on the development and application 
of a new generation of simulation tools for multi­scale materials modelling. 

Shuozhi Xu's picture

A molecular dynamics study of void interaction in copper

We recently posted a work on void interaction in copper using molecular dynamic simulation:

A molecular dynamics study of void interaction in copper


Hirschberger's picture

1st MUSIC Summer School on "Multiscale and Multiphysics Modelling of Interfaces"

The Graduate School MUSIC (Multiscale Methods for Interface Coupling) invites to its first Summer School on Multiscale and Multiphysics Modelling of Interfaces at Leibniz Universitaet Hannover, Germany, from 15 to 17 September 2010.

Shuozhi Xu's picture

The potential for Vanadium in molecular dynamic simulation

One of the most significant factors in molecular dynamic simulatin is to choose the proper potential. Recently, I did some searching jobs on Vanadium (V) potential and finally decided which potential I am going to use. Here is a simple summary:
A brief introduction of EAM, F-S and MEAM potentials for BCC transition metals

Steffen Brinckmann's picture

PhD student or Postdoc position in Multiscale Modelling

Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) is
a new research centre at the Ruhr-University Bochum, Germany. At
ICAMS an interdisciplinary team of scientists from engineering,
materials science, chemistry, physics and mathematics is working on
the development and application of a new generation of simulation
tools for multi-scale materials modelling.


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