Re: [AMBER] What is happening in my Molecular Dynamics in the beginning of every 500 steps ?

From: David A Case <>
Date: Sun, 7 Jun 2020 20:31:25 -0400

On Mon, Jun 08, 2020, Erdem Yeler wrote:

> actually I couldn't find my mdin file. it was deleted by the
>administrator of the server after the job was finished.But I copied all
>files from the tutorial I mentioned above. I am doing multiple runs.

I've lost track of what the "tutorial I mentioned above" is. Are you
running separate jobs, each of 500 steps? It really sounds (as others
have suggested) that somehow you are not updating the files correctly.

If you have an mdout (output) file, the mdin file is listed at the top
of that file. But we also need to know exactly what the command line
arguments you are using. Those are also printed in the mdout file. So,
examining carefully what is in the mdout file, and posting it if you
can't find anything wrong, might be the next step.


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Received on Sun Jun 07 2020 - 18:00:02 PDT
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