Re: [AMBER] Switch-off PBC in md-GPU

From: David A Case <>
Date: Fri, 3 Aug 2012 08:17:07 -0400

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.


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Received on Fri Aug 03 2012 - 05:30:04 PDT
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