Re: [AMBER] restarting a run

From: David A Case <david.case.rutgers.edu>
Date: Mon, 6 Jun 2016 19:06:33 +0200

On Mon, Jun 06, 2016, Thomas Pochapsky wrote:

> If a sander run is stopped by an external event, do I restart the job
> with -A so as to continue to add to the original .out and .mdcrd files?

No. The manual says that -A is "mainly" used for replica exchange, but
I think it should be saying "only" used for replica exchange. (I'm
counting on someone on ths list correcting me if I am wrong.)

For your situation, you have to manually find the last good restart file,
and use that (with the -c flag) to begin again, creating new mdout, trj
and restart files.

....dac


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Received on Mon Jun 06 2016 - 10:30:02 PDT
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