AMBER Archive (2009)
Subject: [AMBER] How to restart the umbrella sampling jobs?
From: Catein Catherine (askamber23_at_hotmail.com)
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?