Re: [AMBER-Developers] Biggest cutoff plus skin combo?

From: David A Case <>
Date: Sun, 27 Jun 2021 08:24:47 -0400

On Fri, Jun 25, 2021, Scott Le Grand wrote:

>What's the biggest nonbond cutoff plus skin in practical use currently?

I generally use 10 + 2 = 12 for at least some calculations. Sounds from
Stephan's comments like 10 + 3 = 13 might also be useful.

If one is really being radical, we could think about splitting the LJ terms
in a way that is similar to what is being done for electrostatics. That
has a lot of support in the community for giving more physical realism,
especially for anisotropic systems, like bilayers + water. That should
probably allow an 8 + 2 = 10 limit.

I hope others will chime in here. I've never thought about pushing the
limits on non-bonded cutoffs.


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Received on Sun Jun 27 2021 - 05:30:02 PDT
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