On Thu, Sep 08, 2016, Shunsuke Mizutani wrote:
>
> I am trying to calculate my own reference data of TIP3P water model at
> several temperatures.
> And I am wondering what conditions (box size, grid size, Integer number of
> grid increment etc. ) I should set for the calculation.
The box size is up to you, but the minimum should be about 20-22 Ang. on a
side. For pure water, that should be plenty large enough.
Use the defaults for everything else. Number of grids, etc. is internally
calculated based on the cutoff you request. Of course, after you do an intial
calculation, you can play with these values if you want to investigate what
effects changes will have.
...dac
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Received on Thu Sep 08 2016 - 05:30:03 PDT
