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6

There is quite abit of work going on in this field right now. Take a look at what Rogers et al. are doing using MP2 to derive all aspects of a force-field. They are also working on a DFT implementation, since DFT is alot faster and computationally cheaper. I will assume that by interatomic, we are concerned with distant atoms interacting, and not near ...


3

In my calculations, what I opt to do is somewhat different. However, I can't comment on whether you method is correct or not. But based on the results which I have obtained, I think that your method could be questionable. My procedure is as follows: Generate initial temperature and relax sufficiently in the NPT ensemble followed by NVE to make sure that the ...


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