Re: [AMBER] NpT simulations in interfacial system

From: David Case <>
Date: Sun, 28 Apr 2019 16:56:50 +0000

On Sat, Apr 27, 2019, Lucas Bandeira wrote:
>I am simulating a system of a gold electrode and an aqueous CsCl solution
>over it. I have tried to perform a simulation in a NpT ensemble, but the
>following error appeared:
>mpirun detected that one or more processes exited with non-zero status,

First: look at the output file: does it give any indication of what the
error is? You might try running with the serial code instead, to see if
the answer has anything to do with parallelism.

>I think the problem to perform a NpT simulation in this kind of system is
>that the gold electrode loses its arranged structure.

If that is that problem, you will probably need to add restraints to the
"electrode" part of the system.

...good luck....dac

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Received on Sun Apr 28 2019 - 10:00:03 PDT
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