Re: [AMBER] Calculation halted on pmemd.cuda

From: David A Case <>
Date: Sun, 28 Mar 2021 08:31:32 -0400

On Sat, Mar 27, 2021, 库米尔 wrote:
>ERROR: Calculation halted. Periodic box dimensions have changed too much
>from their initial values.

What is your initial density? What is the expected final density?

If you are using the solvateBox command in tleap, you can adjust the
closeness parameter to increase the number of solvent molecules added, which
often helps. Try a value near 0.8.


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Received on Sun Mar 28 2021 - 06:00:06 PDT
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