On Fri, Apr 16, 2021, Roberts, Amy L2 wrote:
>
>Cutoff list exceeds largest sphere in unit cell!!
> Big problems with imaging!!
> a,b,c = 24.047116319114011 22.573755462423588 27.547999941411810
> alpha,beta,gamma = 90.000000000000000 90.000000000000000 90.000000000000000
> cutlist,sphere = 11.287000000000001 11.286877731211792
You have a very small box size...very near the limit for Amber.
You need to reduce your cutoff for such a small cell. I'm guessing(?) that
you set cut=9.287 in response to earlier messages like this. But with
constant pressure, the cell size will decrease, and with it, the largest
value of cut that you can use.
If this is "just" a student project, using the default cut of 8.0 should be
fine for teaching. If you need to explore bigger cutoffs, you'll need to
construct a bigger box.
....hope this helps...dac
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Received on Fri Apr 16 2021 - 14:30:02 PDT
