[AMBER] Question

From: Brittany Boykin <bzb0031.tigermail.auburn.edu>
Date: Thu, 10 Jul 2014 21:01:53 +0000


I ran MD simulations for an apo protein for 10ns. After completing the calculation, I examined the out file and noticed that the calculation skipped in number of steps (59000 to 290000). Can someone possibly explain why this happened? Also, the calculation went to a million steps as stated but why did it read completed, if it skipped multiple steps?

Thank you.

Brittany Boykin
Graduate Student
Auburn University
Acevedo Research Lab Group
Department of Chemistry and Biochemistry
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Received on Thu Jul 10 2014 - 14:30:05 PDT
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