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Thread: Molecular Dynamics simulation of water

  1. #1 Molecular Dynamics simulation of water 
    New Member
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    Hello,

    I would like to learn how to model water and its evaporation using molecular dynamics simulation. Perhaps there is anyone who has already done similar simulations and could answer few simple questions such as: What criteria should satisfy water molecule models for this kind of simulation? What could be best choise as water molecule model? What is the best free sofware for doing this kind of calculatins?

    Best Regards,
    Gediminas


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  3. #2  
    Bullshit Intolerant PhDemon's Avatar
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    There are a number of different models, my advice would be to find a research paper that uses a model you think appropriate for your needs and contact the author. They will be the best people to advise you.

    You might find this page https://en.m.wikipedia.org/wiki/Water_model a useful starting point.


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