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MD Simulation

By Sanket S Mahajan1, Ganesh Subbarayan1, Xufeng Wang1

1. Purdue University

Code to perform Molecular Dynamics (MD) Simulations

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Archive Version 1.0.1
Published on 20 Oct 2009
Latest version: 1.0.2. All versions

doi:10.4231/D37S7HS1W cite this

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Nano-structured composite materials consisting of nano-wires and nano-particles in a matrix are used widely in applications such as micro-electronics, solar cells, aircraft design etc. Nano-structured materials consisting silica (silicon dioxide) are used in electronic packages. SETUMD can be used to study the structure and geometry of these systems. It also provides the ability to determine transport properties such as thermal conductivity of a silica nano-wire or nano-particle.


Thanks to the following people for their contributions to this work:
Sanket Mahajan... Molecular Dynamics author
Ganesh Subbarayan... Professor in charge
Xufeng Wang... Rappture code for mdsim

Cite this work

Researchers should cite this work as follows:

  • If you are using the tool for any publication, we request that you cite:

    1. Simulations were performed by SETUMD on
  • Sanket S Mahajan; Ganesh Subbarayan; Xufeng Wang (2014), "MD Simulation," (DOI: 10.4231/D37S7HS1W).

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Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.