AMBER Archive (2007)

Subject: AMBER: DUMBFREQ

From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Mon Nov 05 2007 - 09:52:19 CST


Hello Amber

How does one do multiple windows and equilibration between windows in
umbrella sampling using type='DUMBFREQ'. Do you have to restart each
window separately and equilibrate between those windows? In type='REST'
one could do all these steps in one simulation by setting up "steps",
ninc, and weights..right?

 

Thanks, Steve

 

 

 

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