Hi,
In my opinion the best indication that a system in the NPT ensemble is
production-ready is if your system density has flattened out. Just
check your density versus time.
-Dan
On Wed, Jul 19, 2017 at 8:02 PM, Xing <stecue.gmail.com> wrote:
> 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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--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Thu Jul 20 2017 - 06:30:06 PDT
