Tags: molecular dynamics (MD)

Description

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.

Questions & Answers (1-5 of 5)

  1. The DFT calculation for Amorphous Silica is not able to process showing an error I am not able to understand.

    Q&A|Closed | Responses: 1

    Whenever I am trying to perform DFT calculation of any molecule there comes the type of error which is not understandable. The recent one being for amorphous Silica stating " from pp_check_file :...

    https://nanohub.org/answers/question/2483

  2. Issue in building large polymer system

    Q&A|Closed | Responses: 2

    Is it normal to see: "submitting polymer model to remote site ..." for more than 3 hrs for a large number of chains and monomers (100 chains and 1000 monomer). The simulation is still...

    https://nanohub.org/answers/question/2392

  3. 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

  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