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
_________________________________________________________________
Show them the way! Add maps and directions to your party invites.
http://www.microsoft.com/windows/windowslive/products/events.aspx
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 04 2009 - 01:16:47 PST
