[AMBER] Use energy fluctuations as the criterion of equilibrium in the NPT ensembles?

From: Xing <stecue.gmail.com>
Date: Wed, 19 Jul 2017 20:02:33 -0400

Dear all,

I've built a protein model in explicit water (TIP3P) and I have minimized/heated the system. I'm equilibrating the system in NPT ensembles using MD now. How do I know the system has reached
equilibrium and when can I start the production run? Can I use the total energy fluctuation as some kind of criterion? ... I don't know if there is an expression about the energy fluctuation in NPT
ensembles. 

-- 
Thanks and best wishes,
Xing
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Received on Wed Jul 19 2017 - 17:30:03 PDT
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