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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Apr 27 2019 - 08:00:02 PDT
