AMBER Archive (2004)

Subject: RE: AMBER: Turning off non-bond interactions

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Apr 21 2004 - 13:09:44 CDT

> I would like a way to turn off non-bonded interactions entirely
> with some sort of exclusion list,

As far as a list-based approach would go, I think you would have
to do it by building an _inclusion_ list - it would be more expensive
to check if each atom in each pair were not part of the exclusion list.

As it is, I think the way to go is to check the radii and if either is
0, skip the evaluation. This would slow things down a bit, so I'd
only use that code in this one case.

Bill
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