[AMBER] NpT simulations in interfacial system

From: Lucas Bandeira <bandeiralucas97.gmail.com>
Date: Sat, 27 Apr 2019 11:38:33 -0300

Dear AMBER Community,

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,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[17807,1],1]
  Exit code: 174

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

My question is how can I perform a NpT simulation in the system described
above to ensure that the pressure is the desired (1atm)?

Faithfully yours,

Lucas Bandeira
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Received on Sat Apr 27 2019 - 08:00:02 PDT
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