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
simulation?
Thank you in advance
Eugene
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Received on Sat Aug 08 2015 - 04:00:02 PDT
