[AMBER-Developers] PMEMD Neighbor List Code Considered Harmful

From: Scott Le Grand <varelse2005.gmail.com>
Date: Tue, 10 Nov 2020 11:02:39 -0800

At some point, PMEMD stopped doing NB skin tests every step and it now does
them every other step. No matter what your view on the validity of doing
so, doing this under the hood all the time without informing the user is
uncool to the max.

I am turning this off by default. Any objections? Dave, how does one enable
your turbo mode? Because this seems cool there, just not on 100% of the
time with no option to turn it off.

Scott
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Received on Tue Nov 10 2020 - 11:30:02 PST
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