Re: [AMBER] 1-4 EvdW and 1-4 EEL

From: David A Case <>
Date: Fri, 2 Aug 2019 08:42:17 -0400

On Thu, Aug 01, 2019, Lod King wrote:

>I wondered why the sighs of 1-4 E terms are opposite with VDW and EEL?

Why not? On average, (in your simulation) the 1-4 nonbonded terms are
repulsive (atoms involved tend to be closer together, and often have the
same charges). On average, other nonbonded terms are net negative.

I see no reason to treat this as an odd behavior.


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Received on Fri Aug 02 2019 - 06:00:06 PDT
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