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

From: David A Case <>
Date: Tue, 23 Nov 2021 09:03:17 -0500

On Tue, Nov 23, 2021, Liao wrote:

>I found out that the water density is affected by ntf values.

This is indeed odd. Can you post your mdin file (and what program you are
running: for pmemd, is it CPU or GPU)? How big is your water box?
How did you create it?

If we don't spot any problems with the mdin file, someone will have to try
to reproduce the result.


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Received on Tue Nov 23 2021 - 06:30:03 PST
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