[gmx-users] Reaching equilibrium

Dallas Warren dallas.warren at monash.edu
Wed Jul 18 01:54:55 CEST 2018

Monitor your property of interest, then when it has reached a stable value
for a length of time (need to consider how long takes to stabilise to how
long that should be), then you can start to think it may be at
"equilibrium". Depending on the property of interest though, you have to
chance if ran bit longer it may flip into another, more stable state. But
you need to draw the line somewhere.

On Wed, 18 Jul. 2018, 12:22 am SHYANTANI MAITI, <shyantani.maiti at gmail.com>

> Dear all,
> How to understand whether a system(large system) reaches equilibrium after
> MD simulation?
> --
> Best regards,
> *Shyantani Maiti*
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