[AMBER] entropy calculation starts from where it stops

From: <psu4.uic.edu>
Date: Tue, 25 Jun 2013 12:34:15 -0500

Dear Amber 12,

   Since entropy calculation using larger number of frames, e.g. 100
frames, would exceed the run time limit on clusters, may we know if there
is any way that we can re-start the entropy calculation from where it stops?


    For example, 100 frames entropy calculation will cost 48 hours using
maximum 48 CPUs. However, the run time limit on the cluster is 24 hours.
 So we wonder if we can restart the calculation from the 51st frames using
the the second 24 hours. Thanks.

   Cheers,
   Henry
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Received on Tue Jun 25 2013 - 11:00:02 PDT
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