Re: [AMBER] [Sender Not Verified] Cutoff value significantly impacts the electrostatic energy in PME

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From: David A Case via AMBER <amber.ambermd.org>
Date: Thu, 22 Aug 2024 10:32:20 -0600

On Wed, Aug 21, 2024, Ge Song via AMBER wrote:
>
>I found the problem is caused by sander.MPI. If I use sander, the cutoff
>doesn't significantly impact the energy, but in sander.MPI it does.

Thanks for the info and report. I'm going to look into this, and will let
you know what I find.

...dave case

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Received on Thu Aug 22 2024 - 10:00:02 PDT