[AMBER] Automated restart

From: Eugene Radchenko <genie.qsar.chem.msu.ru>
Date: Sat, 8 Aug 2015 13:40:50 +0300

Hi all,

I have encountered the "Calculation halted. Periodic box dimensions have
changed too much from their initial values" error and see an advice here
http://archive.ambermd.org/201406/0186.html to restart the calculation from
the latest restart file.

Actually I think it would be nice if pmemd.cuda could reset the grid
automatically when such condition occurs.

But failing that, is there a nice way to automate the restart? In other
words, how to determine the right number of steps for the restarted

Thank you in advance

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Received on Sat Aug 08 2015 - 04:00:02 PDT
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