Re: [AMBER] Run NPT in a small periodic box

From: David Case <david.case.rutgers.edu>
Date: Thu, 20 Apr 2017 12:48:44 -0400

On Thu, Apr 20, 2017, Xiaoliu Zhang wrote:
>
> I checked 25Å * 25Å * 25Å box, and it didn't show any error when running NPT.
> Is there any method to run NPT for such a small box(15Å * 15Å * 15Å)?

Basically, no. As you saw, Amber requires that the cutoff be less than half
the box size. Boxes of around 20 Å on a side are about the smallest ones
we can handle.

....dac


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Received on Thu Apr 20 2017 - 10:00:02 PDT
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