Re: [AMBER] erro free energy calculation

From: David A Case <>
Date: Mon, 1 Feb 2021 07:55:18 -0500

On Mon, Feb 01, 2021, Renato Araujo wrote:

>I am trying to perform a free energy calculation as follows:

>CalcError: /usr/local/chem/amber18/bin/sander failed with prmtop
>Exiting. All files have been retained.

You need to look inside the mdout file from the complex run to hunt for
error messages.

[Developers: we really need someone to help with support. The
above error message should be expanded, ideally to point to exactly the file
that users need to examine. We should check for parallel execution, and
encourage users to do a short serial run if they find problems. Such a
volunteer could be anyone, but having experience with (and pbsa)
would be a real plus.]

...good luck....dac

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Received on Mon Feb 01 2021 - 05:00:02 PST
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