Re: [AMBER] mmpbsa error

From: David A Case <>
Date: Tue, 30 Apr 2019 07:28:17 -0400

On Tue, Apr 30, 2019, MYRIAN TORRES RICO wrote:
> bad atom type: F

My suggestion: do a Google search on "amber bad atom type"

>It looks like orte_init failed for some reason;

My suggestion: first run mmpbsa in serial mode, to make sure everything
is working OK. As the manual states, MMPBSA is an advanced technique
(not a simple one), and trying to run it in parallel makes it doubly
advanced, especially when the error is in MPI_INIT, and may(?) reflect
some error in your MPI configuration, rather than a problem with Amber.

...good luck....dac

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Received on Tue Apr 30 2019 - 04:30:02 PDT
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