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AMBER Archive (2009)Subject: [AMBER] How to restart the umbrella sampling jobs?
From: Catein Catherine (askamber23_at_hotmail.com)
Dear All,
I would like to restart the following calculations, while it clash accidentially.
$AMBERHOME/exe/sander -0 -i x_md1.in -o x_md1.out -c x_md0.restrt -p x.prmtop -r x_md1.restrt -x x_md1.mdcrd
In fact the job has already started, and 200 steps out of 500 steps has already finished.
Since I am doing umbrella sampling, the x_md1.in was written as follows:
...
....
DISANG=x.restraint
DUMPAVE=x_md1.result
Can I restart the job so that the results of the missing 300 steps could be continuously written to x_md1.mdcrd and x_md1.result files?
Best regards,
Cat
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