AMBER Archive (2009)

Subject: [AMBER] How to restart the umbrella sampling jobs?

From: Catein Catherine (askamber23_at_hotmail.com)
Date: Mon Mar 02 2009 - 23:52:16 CST

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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