On Fri, Aug 03, 2012, Adam Jion wrote:
>
> Is it possible to switch-off the periodic boundary conditions in an
> explicit molecular dynamics simulation using GPU (i.e. pmemd)?
>
> I'm trying to simulate proteins in a confined-space.
You should be able to achieve this by setting igb=6. However, on the GPU
there is no cutoff, so you might not get the performance you need if your
system is very large.
....dac
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Received on Fri Aug 03 2012 - 05:30:04 PDT
