Re: [AMBER] Interesting findings regarding water density, ntf values, and total potential energy

From: David A Case <>
Date: Tue, 23 Nov 2021 16:35:30 -0500

On Tue, Nov 23, 2021, Liao wrote:

>Hi just a quick follow up, ntf=8 says in the manual that all non-bonding
>interactions are turned off, which seem to be impossible and not the case
>in fact. I think it actually means the 1-4 interactions are turned off (on
>top of ntf=7). If all non-bonded interactions were turned off then that’s
>truly pretty useless.

I'd be very careful here: the code (for both CPU and GPU) seems to indicate
that all non-bonded terms are indeed omitted. But this option is very
rarely used, so you would need to run both CPU and GPU versions to make sure
that the manual is wrong.

(The original intent for ntf=8 was to allow debugging to be done on things
like restraint terms from NMR, etc.)


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Received on Tue Nov 23 2021 - 14:00:02 PST
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