AMBER Archive (2009)

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

From: Paul Brandt (brandt.j_at_gene.com)
Date: Tue Dec 29 2009 - 03:46:55 CST

Setting iwrap=1 appears to have solved the problem.

Thanks a lot!

Paul

-----Original Message-----
From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On Behalf
Of case
Sent: Monday, December 28, 2009 5:01 AM
To: AMBER Mailing List
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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