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Re: [ESPResSo] checkpoint

From: Tristan Bereau
Subject: Re: [ESPResSo] checkpoint
Date: Wed, 29 Apr 2009 22:27:56 -0400

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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