Tags: molecular dynamics (MD)

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Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.

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  1. 1-D Chain Dispersions

    01 Sep 2011 | | Contributor(s):: Nicholas Roberts, Greg Walker

    1-D Chain of atoms, bases and layers to produce phonon dispersion

  2. 2010 NCN@Purdue Summer School: Electronics from the Bottom Up

    20 Apr 2010 |

    Electronics from the Bottom Up seeks to bring a new perspective to electronic devices – one that is designed to help realize the opportunities that nanotechnology presents.

  3. 2d Ideal Gas Molecular Dynamics

    01 Sep 2011 | | Contributor(s):: Terence Musho, Greg Walker

    Simulation of a 2d molecular gas with specified temperature boundary conditions

  4. Cap interaction between 2 nanotubes facing each other

    Q&A|Closed | Responses: 1

    Is it possible to use nanomaterials simulation tool kit to compute the potential energy minima between the two capped nanotube facing each other?

    https://nanohub.org/answers/question/724

  5. how to compute the potential relief of DWNT

    Q&A|Closed | Responses: 0

    which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.

    https://nanohub.org/answers/question/671

  6. In the context of molecular dynamics, when does classical mechanics breakdown?

    Q&A|Closed | Responses: 0

    In the context of molecular dynamics, when does classical mechanics breakdown? I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...

    https://nanohub.org/answers/question/726

  7. Active Learning Workflow for MPCAs

    14 Mar 2021 | | Contributor(s):: Juan Carlos Verduzco Gastelum, David Enrique Farache, Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Active learning workflow for MPCAs using MD simulation tool MeltHEAS for optimized melting temperatures

  8. Additional Tutorials on Selected Topics in Nanotechnology

    23 Mar 2011 | | Contributor(s):: Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

    Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

  9. Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

    12 Oct 2010 | | Contributor(s):: Ashlie Martini

    This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic simulations are run parallel in time to extend their total duration. The ParRep method is based on the...

  10. adnan zahid

    I was born and raised in the heart of Islamabad and grew up a very outgoing and active child. Always staying proactive, I ventured into a lot of different activities to show my talent. I have...

    https://nanohub.org/members/335069

  11. Ahmed-Amine Homman

    https://nanohub.org/members/82074

  12. Akshat Saraf

    Chemistry PhD Student at Georg August Universität GöttingenUsing computational chemistry to better inform electrochemical experiments

    https://nanohub.org/members/190860

  13. alejandro guajardo-cuellar

    https://nanohub.org/members/30164

  14. Aleksander Joachim Tomanek

    https://nanohub.org/members/274940

  15. Ali lashani zand

    https://nanohub.org/members/352618

  16. Aminul Islam Olin

    https://nanohub.org/members/303815

  17. amir mohammad zarghani

    i am amir mohammad zarghani

    https://nanohub.org/members/358390

  18. anupam ghosh

    M.Sc. Physics (2007), 1 year experience in neuroscience (2008-09), 1.5 yrs experience in synthesis and characterization of Nickel nano-wires (2010-11), 1 year experience in simulation of scattering...

    https://nanohub.org/members/81944

  19. Applying Machine Learning to Computational Chemistry: Can We Predict Molecular Properties Faster without Compromising Accuracy?

    26 Jul 2017 | | Contributor(s):: Hanjing Xu, Pradeep Kumar Gurunathan

    Non-covalent interactions are crucial in analyzing protein folding and structure, function of DNA and RNA, structures of molecular crystals and aggregates, and many other processes in the fields of biology and chemistry. However, it is time and resource consuming to calculate such interactions...

  20. Asif iqbal bhatti

    https://nanohub.org/members/74065