On Tue, Sep 12, 2006, Vlad Cojocaru wrote:
>
> Of course I did that but the problem is that I need also a top file
> which contains the periodicity info ... Without box info in the top
> file, periodic MD wont run ... So, I will set the IFBOX to 2 and then
> copy the %FLAG BOX DIM from the initial top file ... Is there anything
> else I should consider?
sounds like a plan...do some experimenting! (For example, you can check that,
without making the OH-to-H change, you get your original results.)
...dac
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Received on Wed Sep 13 2006 - 06:07:14 PDT
