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Re: [ESPResSo] checkpoint

From: Jacob Kirkensgaard
Subject: Re: [ESPResSo] checkpoint
Date: Thu, 30 Apr 2009 09:36:01 +0200

Hi Martina

Just to add to Tristans remark (which I think is what you need but anyway):

You can also use this geometry command to start from any old configuration specifying new conditions in your start script:

set geometry { geometry "readfile -f /path/simplebilayer.0999.gz -t /path/" }

Good luck,

On Apr 30, 2009, at 4:27 AM, Tristan Bereau wrote:

Dear Martina,

Indeed, 'restarting' (or maybe 'continuing') an existing simulation with different parameters will be prevented by some sanity check in the code. This sanity check consists of reading checkpoint data which was written during the original run. It contains information on the state of the simulation. One thing you can do is to hack this particular file and change the original parameters that were used, such as temperature, to the value you now want. I believe the relevant file is called 'checkpoint.latest.gz'. Make you sure you rezip it once you're done working with it, because that's the file that mbtools will look for.


On Apr 29, 2009, at 6:43 AM, martina pannuzzo wrote:

dear all,
i've a problem with use of checkpoints in mbtools.When i would restart a old simulation with a new script where i've modified the temperature Espresso crash. how can i use the same run but with different temperatures (for example simplebilayer.tcl)?
many thanks

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