Re: [AMBER] VDWAALS energy shoots up suddenly during transition from Minimization to Heating

From: David A Case <>
Date: Wed, 16 Dec 2020 09:02:54 -0500

On Tue, Dec 15, 2020, Chris Lee wrote:
>I recently ran the attached job script ( and got the following error:

Try this:

Run the minimization and a (short) heating step on the CPU. The switch
to GPU.


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Received on Wed Dec 16 2020 - 06:30:04 PST
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