[AMBER] How to restart the umbrella sampling jobs?

From: Catein Catherine <askamber23.hotmail.com>
Date: Tue, 3 Mar 2009 13:52:16 +0800

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:







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,



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Received on Wed Mar 04 2009 - 01:16:47 PST
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