Re: [AMBER] A problem about periodic box dimensions happens to Tutorial 1.7

From: David A Case <>
Date: Sat, 4 Sep 2021 07:57:34 -0400

On Sat, Sep 04, 2021, wangwei1669 wrote:
>When I was following the production step of tutorial 1.7 "An Amber Lipid
>Force Field Tutorial: Lipid14", I encountered a error about periodic box
>"Lipid production 303K 125ns
> ntb=2, ! Constant pressure periodic boundary conditions
> ntp=2, ! Anisotropic pressure coupling
>The simulation stopped at 80 ns and I received a feedback:
>"ERROR: Calculation halted. Periodic box dimensions have changed too much
>from their initial values.

What does the density vs time profile for your simulation look like? Have
the box dimensions indeed changed by a lot? Or, is there any indication of
an instability (sudden change in energy, etc.)? It is rather unusual to see
such behavior after 80 ns of simulation, but I'm not a lipid14 user.


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Received on Sat Sep 04 2021 - 05:00:02 PDT
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