Date: Mon, 28 Nov 2011 07:56:29 -0600
I am trying to run long pmemd jobs on a protein in explicit water. I am reaching the maximum time that our cluster will allow for one job, and to continue it is necessary for me to restart a second part of the simulation. I want to continue from where the simulation stopped. Let's say that my simulation had 1,000,000 steps (not the real number). I would like to continue at step 1,000,001. But, when I try to restart the system goes back to step1 instead of adding on to what was already run. How can I set it up so I can just continue. I would also like to add the second-part rst and trajectory information onto what was already run. Is there a way to do this?
John
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