RE: [AMBER] ERROR: Could not read coords from {filename}

From: ZhaoLei <jackyzhao010.hotmail.com>
Date: Mon, 28 Dec 2009 14:12:54 +0000

Would you mind to give us some suggestions about the criterion to choose the last good restart file ? According to your suggestion, we do not need to restart the simulation from the beginning of the whole simulation procedure ?

 Just as you have mentioned, during the long-term simulation we would better turn on the binary restrart file (using "ioutfm" command)? would mind to give us some more detail explaination ?

Thanks very much, and Best regards

Jacky



> Date: Mon, 28 Dec 2009 08:00:34 -0500
> From: case.biomaps.rutgers.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] ERROR: Could not read coords from {filename}
>
> On Sun, Dec 27, 2009, Paul Brandt wrote:
> >
> > I cannot restart a simulation using the final rst file.
>
> Search for "****" in your restart files; this arises in long simulations
> because the system has drifted to a location too large to put into the fixed
> format of the restart file.
>
> This usually works: start from the last good restart file, and set iwrap=1.
> That should keep the system in the primary unit cell and avoid the problem.
>
> Developers: can someone please look into why we turned off binary restart
> files? Can we turn it back on again?...thx.
>
> ...dac
>
>
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Received on Mon Dec 28 2009 - 06:30:06 PST
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